2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C140H184Cl2N58O4 — CID 157077978

IUPAC2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1.CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c(Cl)n1.COCC(C)n1cc(Nc2nc(N(C)[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1.COCCn1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c(Cl)n1.C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)nc2[nH]ccc12)C1CC1.C[C@H](Nc1nc(Nc2cn(C3CCOC3)nn2)nc2[nH]ccc12)C1CC1.C[C@H](Nc1nc(Nc2cnn(C3CCC3)c2)nc2[nH]ccc12)C1CC1.[2H]C([2H])([2H])C([2H])(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1
InChIInChI=1S/C19H27N7O.C18H23ClN8O.C18H23N7.C17H22ClN7O.C17H22N8O.C17H21N7.2C17H23N7/c1-12(11-27-4)26-10-15(9-21-26)22-19-23-17-16(7-8-20-17)18(24-19)25(3)13(2)14-5-6-14;1-9(11-4-5-11)22-16-12-6-7-21-15(12)24-18(25-16)23-13-8-27(26-14(13)19)10(2)17(28)20-3;1-11(12-5-6-12)21-17-15-7-8-19-16(15)23-18(24-17)22-13-9-20-25(10-13)14-3-2-4-14;1-10(11-3-4-11)20-16-12-5-6-19-15(12)22-17(23-16)21-13-9-25(7-8-26-2)24-14(13)18;1-10(11-2-3-11)19-16-13-4-6-18-15(13)21-17(22-16)20-14-8-25(24-23-14)12-5-7-26-9-12;1-9(10-2-3-10)19-16-12-6-7-18-15(12)21-17(22-16)20-14-8-13(23-24-14)11-4-5-11;2*1-10(2)24-9-13(8-19-24)21-17-22-15-14(6-7-18-15)16(23-17)20-11(3)12-4-5-12/h7-10,12-14H,5-6,11H2,1-4H3,(H2,20,22,23,24);6-11H,4-5H2,1-3H3,(H,20,28)(H3,21,22,23,24,25);7-12,14H,2-6H2,1H3,(H3,19,21,22,23,24);5-6,9-11H,3-4,7-8H2,1-2H3,(H3,19,20,21,22,23);4,6,8,10-12H,2-3,5,7,9H2,1H3,(H3,18,19,20,21,22);6-11H,2-5H2,1H3,(H4,18,19,20,21,22,23,24);2*6-12H,4-5H2,1-3H3,(H3,18,20,21,22,23)/t12?,13-;9-,10?;11-;10-;10-,12?;9-;2*11-/m00000000/s1/i;;;;;;1D3,10D;/t;;;;;;10?,11-;
InChIKeyADEUFGMHLIADGW-KXNDIXBSSA-N
MW2818.34 g/mol
LogP27.01
Rot. Bonds54

About 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 157077978) has the molecular formula C140H184Cl2N58O4 and a molecular weight of 2818.34 g/mol. Its IUPAC name is 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID157077978
Molecular FormulaC140H184Cl2N58O4
Molecular Weight2818.34 g/mol
Exact Mass2815.56
IUPAC Name2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1.CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c(Cl)n1.COCC(C)n1cc(Nc2nc(N(C)[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1.COCCn1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c(Cl)n1.C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)nc2[nH]ccc12)C1CC1.C[C@H](Nc1nc(Nc2cn(C3CCOC3)nn2)nc2[nH]ccc12)C1CC1.C[C@H](Nc1nc(Nc2cnn(C3CCC3)c2)nc2[nH]ccc12)C1CC1.[2H]C([2H])([2H])C([2H])(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1
InChIInChI=1S/C19H27N7O.C18H23ClN8O.C18H23N7.C17H22ClN7O.C17H22N8O.C17H21N7.2C17H23N7/c1-12(11-27-4)26-10-15(9-21-26)22-19-23-17-16(7-8-20-17)18(24-19)25(3)13(2)14-5-6-14;1-9(11-4-5-11)22-16-12-6-7-21-15(12)24-18(25-16)23-13-8-27(26-14(13)19)10(2)17(28)20-3;1-11(12-5-6-12)21-17-15-7-8-19-16(15)23-18(24-17)22-13-9-20-25(10-13)14-3-2-4-14;1-10(11-3-4-11)20-16-12-5-6-19-15(12)22-17(23-16)21-13-9-25(7-8-26-2)24-14(13)18;1-10(11-2-3-11)19-16-13-4-6-18-15(13)21-17(22-16)20-14-8-25(24-23-14)12-5-7-26-9-12;1-9(10-2-3-10)19-16-12-6-7-18-15(12)21-17(22-16)20-14-8-13(23-24-14)11-4-5-11;2*1-10(2)24-9-13(8-19-24)21-17-22-15-14(6-7-18-15)16(23-17)20-11(3)12-4-5-12/h7-10,12-14H,5-6,11H2,1-4H3,(H2,20,22,23,24);6-11H,4-5H2,1-3H3,(H,20,28)(H3,21,22,23,24,25);7-12,14H,2-6H2,1H3,(H3,19,21,22,23,24);5-6,9-11H,3-4,7-8H2,1-2H3,(H3,19,20,21,22,23);4,6,8,10-12H,2-3,5,7,9H2,1H3,(H3,18,19,20,21,22);6-11H,2-5H2,1H3,(H4,18,19,20,21,22,23,24);2*6-12H,4-5H2,1-3H3,(H3,18,20,21,22,23)/t12?,13-;9-,10?;11-;10-;10-,12?;9-;2*11-/m00000000/s1/i;;;;;;1D3,10D;/t;;;;;;10?,11-;
InChIKeyADEUFGMHLIADGW-KXNDIXBSSA-N
XLogP27.01
TPSA739.35 Ų
H-Bond Donors25
H-Bond Acceptors52
Rotatable Bonds54
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002818.34
LogP ≤ 527.01
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1052

Analyze 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[(1R)-1-cyclopropylethyl]-2-N-[1-(2-methoxyethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129266631
2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129244964
2-N-[1-[(5S)-5-[[2-[(3-chloro-1-propan-2-ylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]-5-cyclopropylpentan-2-yl]-5-methylpyrazol-3-yl]-6-N-[(1S)-1-cyclopropylethyl]-7H-purine-2,6-diamine
CID 129275648
4-N-(1-cyclopropylethyl)-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129244990
4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129244987
2-[4-[[4-[[(1R)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]acetic acid
CID 129266638
ethylcyclopropane;4-N-methyl-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 145336730
4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129245006
4-N-[(1R)-1-cyclopropylethyl]-2-N-(2-propan-2-yltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129266633
2-[4-[(4-amino-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]-N-methylpropanamide;ethylcyclopropane
CID 145336753
4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 145336760
3-methoxy-1-methyl-N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 97428103

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 157077978) is 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CC(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1.CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c(Cl)n1.COCC(C)n1cc(Nc2nc(N(C)[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1.COCCn1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c(Cl)n1.C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)nc2[nH]ccc12)C1CC1.C[C@H](Nc1nc(Nc2cn(C3CCOC3)nn2)nc2[nH]ccc12)C1CC1.C[C@H](Nc1nc(Nc2cnn(C3CCC3)c2)nc2[nH]ccc12)C1CC1.[2H]C([2H])([2H])C([2H])(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1.
What is the InChIKey of 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is ADEUFGMHLIADGW-KXNDIXBSSA-N. The full InChI is InChI=1S/C19H27N7O.C18H23ClN8O.C18H23N7.C17H22ClN7O.C17H22N8O.C17H21N7.2C17H23N7/c1-12(11-27-4)26-10-15(9-21-26)22-19-23-17-16(7-8-20-17)18(24-19)25(3)13(2)14-5-6-14;1-9(11-4-5-11)22-16-12-6-7-21-15(12)24-18(25-16)23-13-8-27(26-14(13)19)10(2)17(28)20-3;1-11(12-5-6-12)21-17-15-7-8-19-16(15)23-18(24-17)22-13-9-20-25(10-13)14-3-2-4-14;1-10(11-3-4-11)20-16-12-5-6-19-15(12)22-17(23-16)21-13-9-25(7-8-26-2)24-14(13)18;1-10(11-2-3-11)19-16-13-4-6-18-15(13)21-17(22-16)20-14-8-25(24-23-14)12-5-7-26-9-12;1-9(10-2-3-10)19-16-12-6-7-18-15(12)21-17(22-16)20-14-8-13(23-24-14)11-4-5-11;2*1-10(2)24-9-13(8-19-24)21-17-22-15-14(6-7-18-15)16(23-17)20-11(3)12-4-5-12/h7-10,12-14H,5-6,11H2,1-4H3,(H2,20,22,23,24);6-11H,4-5H2,1-3H3,(H,20,28)(H3,21,22,23,24,25);7-12,14H,2-6H2,1H3,(H3,19,21,22,23,24);5-6,9-11H,3-4,7-8H2,1-2H3,(H3,19,20,21,22,23);4,6,8,10-12H,2-3,5,7,9H2,1H3,(H3,18,19,20,21,22);6-11H,2-5H2,1H3,(H4,18,19,20,21,22,23,24);2*6-12H,4-5H2,1-3H3,(H3,18,20,21,22,23)/t12?,13-;9-,10?;11-;10-;10-,12?;9-;2*11-/m00000000/s1/i;;;;;;1D3,10D;/t;;;;;;10?,11-;.
What are the key properties of 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 2818.34 g/mol, XLogP of 27.01, 54 rotatable bonds, 25 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-N-[3-chloro-1-(2-methoxyethyl)pyrazol-4-yl]-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-(1-cyclobutylpyrazol-4-yl)-4-N-[(1S)-1-cyclopropylethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1-methoxypropan-2-yl)pyrazol-4-yl]-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(oxolan-3-yl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-[1-(1,1,1,2-tetradeuteriopropan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 157077978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).