N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

C96H100F4N28O — CID 157178401

IUPACN-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(-n3cncn3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNC[C@@H]3C)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNC[C@H]3C)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCOCC3)c12
InChIInChI=1S/2C25H28FN7.C24H25FN6O.C22H19FN8/c2*1-15(2)19-13-29-23(17-4-6-18(26)7-5-17)32-24(19)31-20-8-9-28-25-22(20)21(14-30-25)33-11-10-27-12-16(33)3;1-15(2)18-13-27-22(16-3-5-17(25)6-4-16)30-23(18)29-19-7-8-26-24-21(19)20(14-28-24)31-9-11-32-12-10-31;1-13(2)16-9-26-20(14-3-5-15(23)6-4-14)30-21(16)29-17-7-8-25-22-19(17)18(10-27-22)31-12-24-11-28-31/h2*4-9,13-16,27H,10-12H2,1-3H3,(H2,28,29,30,31,32);3-8,13-15H,9-12H2,1-2H3,(H2,26,27,28,29,30);3-13H,1-2H3,(H2,25,26,27,29,30)/t2*16-;;/m10../s1
InChIKeyAOHCTXUIFBHSHE-NNOCCYJRSA-N
MW1738.04 g/mol
LogP19.12
Rot. Bonds20

About N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine

N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 157178401) has the molecular formula C96H100F4N28O and a molecular weight of 1738.04 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID157178401
Molecular FormulaC96H100F4N28O
Molecular Weight1738.04 g/mol
Exact Mass1736.86
IUPAC NameN-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(-n3cncn3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNC[C@@H]3C)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNC[C@H]3C)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCOCC3)c12
InChIInChI=1S/2C25H28FN7.C24H25FN6O.C22H19FN8/c2*1-15(2)19-13-29-23(17-4-6-18(26)7-5-17)32-24(19)31-20-8-9-28-25-22(20)21(14-30-25)33-11-10-27-12-16(33)3;1-15(2)18-13-27-22(16-3-5-17(25)6-4-16)30-23(18)29-19-7-8-26-24-21(19)20(14-28-24)31-9-11-32-12-10-31;1-13(2)16-9-26-20(14-3-5-15(23)6-4-14)30-21(16)29-17-7-8-25-22-19(17)18(10-27-22)31-12-24-11-28-31/h2*4-9,13-16,27H,10-12H2,1-3H3,(H2,28,29,30,31,32);3-8,13-15H,9-12H2,1-2H3,(H2,26,27,28,29,30);3-13H,1-2H3,(H2,25,26,27,29,30)/t2*16-;;/m10../s1
InChIKeyAOHCTXUIFBHSHE-NNOCCYJRSA-N
XLogP19.12
TPSA339.68 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001738.04
LogP ≤ 519.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine with MolForge

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Related Compounds

US10730877, Example 771
CID 138686743
US10730877, Example 782
CID 138686813
1-[2-Fluoro-4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-3-ylurea
CID 25261074
1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one
CID 87551145
4-[3-fluoro-5-[2-[5-[5-(piperazin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2,3-dihydro-1H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 90078667
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
1-[4-[[8-[4-[[4-Fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 90877281
1-[2-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-4-yl]-2-[4-(6-fluoro-1H-indol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]-2-pyridin-3-yl-1-(2-pyridin-3-ylethyl)hydrazine
CID 91098940
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-3-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-[4-(4-methylpiperazin-1-yl)-N-[[4-[4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoyl]anilino]-3-pyridin-3-ylurea
CID 91273079
N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine
CID 91421822
4-[5-[[[4-(5-amino-2-azabicyclo[2.2.2]octan-2-yl)-6-fluoro-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-2-azabicyclo[2.2.2]octan-2-yl]-6-fluoro-8-N-methyl-2-N-(2-methylpyrimidin-5-yl)-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 123836556
2-fluoro-4-[6-[2-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[[5-(6-methyl-2-pyridinyl)-4-[2-[4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-imidazol-2-yl]methyl]aniline
CID 132035489

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 157178401) is N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(-n3cncn3)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNC[C@@H]3C)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCNC[C@H]3C)c12.CC(C)c1cnc(-c2ccc(F)cc2)nc1Nc1ccnc2[nH]cc(N3CCOCC3)c12.
What is the InChIKey of N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is AOHCTXUIFBHSHE-NNOCCYJRSA-N. The full InChI is InChI=1S/2C25H28FN7.C24H25FN6O.C22H19FN8/c2*1-15(2)19-13-29-23(17-4-6-18(26)7-5-17)32-24(19)31-20-8-9-28-25-22(20)21(14-30-25)33-11-10-27-12-16(33)3;1-15(2)18-13-27-22(16-3-5-17(25)6-4-16)30-23(18)29-19-7-8-26-24-21(19)20(14-28-24)31-9-11-32-12-10-31;1-13(2)16-9-26-20(14-3-5-15(23)6-4-14)30-21(16)29-17-7-8-25-22-19(17)18(10-27-22)31-12-24-11-28-31/h2*4-9,13-16,27H,10-12H2,1-3H3,(H2,28,29,30,31,32);3-8,13-15H,9-12H2,1-2H3,(H2,26,27,28,29,30);3-13H,1-2H3,(H2,25,26,27,29,30)/t2*16-;;/m10../s1.
What are the key properties of N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 1738.04 g/mol, XLogP of 19.12, 20 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2R)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-[(2S)-2-methylpiperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[2-(4-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]-3-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 157178401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).