1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide

C187H202Cl6N46O10S — CID 158201212

IUPAC1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Cc1ccc(CCc2nc(Cc3ccn(C)n3)ncc2Cl)cc1.C=CC(=O)Cc1ccc(CCc2nc(Cc3ccn(C)n3)ncc2Cl)cc1.C=CC(=O)Cc1cccc(CN2CCc3cnc(Nc4cnn(C)c4)nc32)c1.C=CC(=O)Cc1cccc(CNc2nc(NCCCCN(C)CC)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(N[C@@H]3CCN(C)C3)ncc2Cl)c1.C=CC(=O)Nc1cccc(C(C)Cc2nc(Cc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Nc1cccc(CCc2cc(Cc3cnn(C)c3)ncn2)c1.C=CC(=O)Nc1cccc(CN2C(=O)N(C)Cc3cnc(Cc4cnn(C)c4)nc32)c1.C=CC(=O)Nc1cccc(CSc2nc(Cc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C22H30ClN5O.C22H23N7O2.C21H22ClN5O.2C21H21ClN4O.C21H22N6O.C20H24ClN5O.C20H21N5O.C19H18ClN5OS/c1-4-19(29)14-17-9-8-10-18(13-17)15-25-21-20(23)16-26-22(27-21)24-11-6-7-12-28(3)5-2;1-4-20(30)25-18-7-5-6-15(8-18)13-29-21-17(14-27(2)22(29)31)11-23-19(26-21)9-16-10-24-28(3)12-16;1-4-21(28)25-17-7-5-6-16(10-17)14(2)8-19-18(22)12-23-20(26-19)9-15-11-24-27(3)13-15;2*1-3-18(27)12-16-6-4-15(5-7-16)8-9-20-19(22)14-23-21(24-20)13-17-10-11-26(2)25-17;1-3-19(28)10-15-5-4-6-16(9-15)13-27-8-7-17-11-22-21(25-20(17)27)24-18-12-23-26(2)14-18;1-3-17(27)10-14-5-4-6-15(9-14)11-22-19-18(21)12-23-20(25-19)24-16-7-8-26(2)13-16;1-3-20(26)24-18-6-4-5-15(9-18)7-8-17-11-19(22-14-21-17)10-16-12-23-25(2)13-16;1-3-18(26)23-15-6-4-5-13(7-15)12-27-19-16(20)10-21-17(24-19)8-14-9-22-25(2)11-14/h4,8-10,13,16H,1,5-7,11-12,14-15H2,2-3H3,(H2,24,25,26,27);4-8,10-12H,1,9,13-14H2,2-3H3,(H,25,30);4-7,10-14H,1,8-9H2,2-3H3,(H,25,28);2*3-7,10-11,14H,1,8-9,12-13H2,2H3;3-6,9,11-12,14H,1,7-8,10,13H2,2H3,(H,22,24,25);3-6,9,12,16H,1,7-8,10-11,13H2,2H3,(H2,22,23,24,25);3-6,9,11-14H,1,7-8,10H2,2H3,(H,24,26);3-7,9-11H,1,8,12H2,2H3,(H,23,26)/t;;;;;;16-;;/m......1../s1
InChIKeyGAYNBHBZGTVBLY-UYJKTMFBSA-N
MW3498.77 g/mol
LogP30.23
Rot. Bonds71

About 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide

1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide (PubChem CID 158201212) has the molecular formula C187H202Cl6N46O10S and a molecular weight of 3498.77 g/mol. Its IUPAC name is 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide
PubChem CID158201212
Molecular FormulaC187H202Cl6N46O10S
Molecular Weight3498.77 g/mol
Exact Mass3493.46
IUPAC Name1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Cc1ccc(CCc2nc(Cc3ccn(C)n3)ncc2Cl)cc1.C=CC(=O)Cc1ccc(CCc2nc(Cc3ccn(C)n3)ncc2Cl)cc1.C=CC(=O)Cc1cccc(CN2CCc3cnc(Nc4cnn(C)c4)nc32)c1.C=CC(=O)Cc1cccc(CNc2nc(NCCCCN(C)CC)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(N[C@@H]3CCN(C)C3)ncc2Cl)c1.C=CC(=O)Nc1cccc(C(C)Cc2nc(Cc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Nc1cccc(CCc2cc(Cc3cnn(C)c3)ncn2)c1.C=CC(=O)Nc1cccc(CN2C(=O)N(C)Cc3cnc(Cc4cnn(C)c4)nc32)c1.C=CC(=O)Nc1cccc(CSc2nc(Cc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C22H30ClN5O.C22H23N7O2.C21H22ClN5O.2C21H21ClN4O.C21H22N6O.C20H24ClN5O.C20H21N5O.C19H18ClN5OS/c1-4-19(29)14-17-9-8-10-18(13-17)15-25-21-20(23)16-26-22(27-21)24-11-6-7-12-28(3)5-2;1-4-20(30)25-18-7-5-6-15(8-18)13-29-21-17(14-27(2)22(29)31)11-23-19(26-21)9-16-10-24-28(3)12-16;1-4-21(28)25-17-7-5-6-16(10-17)14(2)8-19-18(22)12-23-20(26-19)9-15-11-24-27(3)13-15;2*1-3-18(27)12-16-6-4-15(5-7-16)8-9-20-19(22)14-23-21(24-20)13-17-10-11-26(2)25-17;1-3-19(28)10-15-5-4-6-16(9-15)13-27-8-7-17-11-22-21(25-20(17)27)24-18-12-23-26(2)14-18;1-3-17(27)10-14-5-4-6-15(9-14)11-22-19-18(21)12-23-20(25-19)24-16-7-8-26(2)13-16;1-3-20(26)24-18-6-4-5-15(9-18)7-8-17-11-19(22-14-21-17)10-16-12-23-25(2)13-16;1-3-18(26)23-15-6-4-5-13(7-15)12-27-19-16(20)10-21-17(24-19)8-14-9-22-25(2)11-14/h4,8-10,13,16H,1,5-7,11-12,14-15H2,2-3H3,(H2,24,25,26,27);4-8,10-12H,1,9,13-14H2,2-3H3,(H,25,30);4-7,10-14H,1,8-9H2,2-3H3,(H,25,28);2*3-7,10-11,14H,1,8-9,12-13H2,2H3;3-6,9,11-12,14H,1,7-8,10,13H2,2H3,(H,22,24,25);3-6,9,12,16H,1,7-8,10-11,13H2,2H3,(H2,22,23,24,25);3-6,9,11-14H,1,7-8,10H2,2H3,(H,24,26);3-7,9-11H,1,8,12H2,2H3,(H,23,26)/t;;;;;;16-;;/m......1../s1
InChIKeyGAYNBHBZGTVBLY-UYJKTMFBSA-N
XLogP30.23
TPSA651.93 Ų
H-Bond Donors9
H-Bond Acceptors51
Rotatable Bonds71
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003498.77
LogP ≤ 530.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide?
The IUPAC name of 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide (CID 158201212) is 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide?
The canonical SMILES for 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide is C=CC(=O)Cc1ccc(CCc2nc(Cc3ccn(C)n3)ncc2Cl)cc1.C=CC(=O)Cc1ccc(CCc2nc(Cc3ccn(C)n3)ncc2Cl)cc1.C=CC(=O)Cc1cccc(CN2CCc3cnc(Nc4cnn(C)c4)nc32)c1.C=CC(=O)Cc1cccc(CNc2nc(NCCCCN(C)CC)ncc2Cl)c1.C=CC(=O)Cc1cccc(CNc2nc(N[C@@H]3CCN(C)C3)ncc2Cl)c1.C=CC(=O)Nc1cccc(C(C)Cc2nc(Cc3cnn(C)c3)ncc2Cl)c1.C=CC(=O)Nc1cccc(CCc2cc(Cc3cnn(C)c3)ncn2)c1.C=CC(=O)Nc1cccc(CN2C(=O)N(C)Cc3cnc(Cc4cnn(C)c4)nc32)c1.C=CC(=O)Nc1cccc(CSc2nc(Cc3cnn(C)c3)ncc2Cl)c1.
What is the InChIKey of 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide?
The InChIKey is GAYNBHBZGTVBLY-UYJKTMFBSA-N. The full InChI is InChI=1S/C22H30ClN5O.C22H23N7O2.C21H22ClN5O.2C21H21ClN4O.C21H22N6O.C20H24ClN5O.C20H21N5O.C19H18ClN5OS/c1-4-19(29)14-17-9-8-10-18(13-17)15-25-21-20(23)16-26-22(27-21)24-11-6-7-12-28(3)5-2;1-4-20(30)25-18-7-5-6-15(8-18)13-29-21-17(14-27(2)22(29)31)11-23-19(26-21)9-16-10-24-28(3)12-16;1-4-21(28)25-17-7-5-6-16(10-17)14(2)8-19-18(22)12-23-20(26-19)9-15-11-24-27(3)13-15;2*1-3-18(27)12-16-6-4-15(5-7-16)8-9-20-19(22)14-23-21(24-20)13-17-10-11-26(2)25-17;1-3-19(28)10-15-5-4-6-16(9-15)13-27-8-7-17-11-22-21(25-20(17)27)24-18-12-23-26(2)14-18;1-3-17(27)10-14-5-4-6-15(9-14)11-22-19-18(21)12-23-20(25-19)24-16-7-8-26(2)13-16;1-3-20(26)24-18-6-4-5-15(9-18)7-8-17-11-19(22-14-21-17)10-16-12-23-25(2)13-16;1-3-18(26)23-15-6-4-5-13(7-15)12-27-19-16(20)10-21-17(24-19)8-14-9-22-25(2)11-14/h4,8-10,13,16H,1,5-7,11-12,14-15H2,2-3H3,(H2,24,25,26,27);4-8,10-12H,1,9,13-14H2,2-3H3,(H,25,30);4-7,10-14H,1,8-9H2,2-3H3,(H,25,28);2*3-7,10-11,14H,1,8-9,12-13H2,2H3;3-6,9,11-12,14H,1,7-8,10,13H2,2H3,(H,22,24,25);3-6,9,12,16H,1,7-8,10-11,13H2,2H3,(H2,22,23,24,25);3-6,9,11-14H,1,7-8,10H2,2H3,(H,24,26);3-7,9-11H,1,8,12H2,2H3,(H,23,26)/t;;;;;;16-;;/m......1../s1.
What are the key properties of 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide?
1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide has a molecular weight of 3498.77 g/mol, XLogP of 30.23, 71 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[5-chloro-2-[4-[ethyl(methyl)amino]butylamino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;bis(1-[4-[2-[5-chloro-2-[(1-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]but-3-en-2-one);N-[3-[1-[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]propan-2-yl]phenyl]prop-2-enamide;N-[3-[[5-chloro-2-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]sulfanylmethyl]phenyl]prop-2-enamide;1-[3-[[[5-chloro-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one;N-[3-[[3-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]but-3-en-2-one;N-[3-[2-[6-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-yl]ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 158201212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).