3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one

C139H147Cl3N28O15 — CID 160582061

About 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one

3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one (PubChem CID 160582061) has the molecular formula C139H147Cl3N28O15 and a molecular weight of 2556.24 g/mol. Its IUPAC name is 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one
• PubChem CID: 160582061
• Molecular Formula: C139H147Cl3N28O15
• Molecular Weight: 2556.24 g/mol
• Exact Mass: 2553.07
• IUPAC Name: 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2cnn(C)c2)=CC3)c(OC)c1.COc1nc(Nc2ccc(C(=O)N(C)C)cc2Cl)nc2[nH]cc(-c3ccc4c(c3)N=C(C)C4)c12.C[C@@H](O)c1cccc(-c2c[nH]c3nc(Nc4ccc(C(=O)N(C)C)cc4Cl)nc(NC4CCOCC4)c23)c1.C[C@H](O)c1cccc(-c2c[nH]c3nc(Nc4ccc(C(=O)N(C)C)cc4Cl)nc(NC4CCOCC4)c23)c1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N6CCOCC6)cc5C)nc(OC5CCCC5)c34)cc2o1
• InChI: InChI=1S/C31H32N6O4.2C28H31ClN6O3.C27H30N4O3.C25H23ClN6O2/c1-18-15-21(30(38)37-11-13-39-14-12-37)8-9-24(18)34-31-35-28-27(29(36-31)41-22-5-3-4-6-22)23(17-32-28)20-7-10-25-26(16-20)40-19(2)33-25;2*1-16(36)17-5-4-6-18(13-17)21-15-30-25-24(21)26(31-20-9-11-38-12-10-20)34-28(33-25)32-23-8-7-19(14-22(23)29)27(37)35(2)3;1-4-23(32)17-9-10-18(24(13-17)33-3)14-25-29-22-12-11-21(19-15-28-31(2)16-19)26(22)27(30-25)34-20-7-5-6-8-20;1-13-9-15-6-5-14(11-20(15)28-13)17-12-27-22-21(17)23(34-4)31-25(30-22)29-19-8-7-16(10-18(19)26)24(33)32(2)3/h7-10,15-17,22H,3-6,11-14H2,1-2H3,(H2,32,34,35,36);2*4-8,13-16,20,36H,9-12H2,1-3H3,(H3,30,31,32,33,34);9-11,13,15-16,20H,4-8,12,14H2,1-3H3;5-8,10-12H,9H2,1-4H3,(H2,27,29,30,31)/t;2*16-;;/m.10../s1
• InChIKey: RBXJAMQACOOERC-FZWGQNITSA-N
• XLogP: 26.75
• TPSA: 523.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2556.24
LogP ≤ 5	26.75
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one?

The IUPAC name of 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one (CID 160582061) is 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one.

What is the SMILES notation for 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one?

The canonical SMILES for 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one is CCC(=O)c1ccc(Cc2nc3c(c(OC4CCCC4)n2)C(c2cnn(C)c2)=CC3)c(OC)c1.COc1nc(Nc2ccc(C(=O)N(C)C)cc2Cl)nc2[nH]cc(-c3ccc4c(c3)N=C(C)C4)c12.C[C@@H](O)c1cccc(-c2c[nH]c3nc(Nc4ccc(C(=O)N(C)C)cc4Cl)nc(NC4CCOCC4)c23)c1.C[C@H](O)c1cccc(-c2c[nH]c3nc(Nc4ccc(C(=O)N(C)C)cc4Cl)nc(NC4CCOCC4)c23)c1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N6CCOCC6)cc5C)nc(OC5CCCC5)c34)cc2o1.

What is the InChIKey of 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one?

The InChIKey is RBXJAMQACOOERC-FZWGQNITSA-N. The full InChI is InChI=1S/C31H32N6O4.2C28H31ClN6O3.C27H30N4O3.C25H23ClN6O2/c1-18-15-21(30(38)37-11-13-39-14-12-37)8-9-24(18)34-31-35-28-27(29(36-31)41-22-5-3-4-6-22)23(17-32-28)20-7-10-25-26(16-20)40-19(2)33-25;2*1-16(36)17-5-4-6-18(13-17)21-15-30-25-24(21)26(31-20-9-11-38-12-10-20)34-28(33-25)32-23-8-7-19(14-22(23)29)27(37)35(2)3;1-4-23(32)17-9-10-18(24(13-17)33-3)14-25-29-22-12-11-21(19-15-28-31(2)16-19)26(22)27(30-25)34-20-7-5-6-8-20;1-13-9-15-6-5-14(11-20(15)28-13)17-12-27-22-21(17)23(34-4)31-25(30-22)29-19-8-7-16(10-18(19)26)24(33)32(2)3/h7-10,15-17,22H,3-6,11-14H2,1-2H3,(H2,32,34,35,36);2*4-8,13-16,20,36H,9-12H2,1-3H3,(H3,30,31,32,33,34);9-11,13,15-16,20H,4-8,12,14H2,1-3H3;5-8,10-12H,9H2,1-4H3,(H2,27,29,30,31)/t;2*16-;;/m.10../s1.

What are the key properties of 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one?

3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one has a molecular weight of 2556.24 g/mol, XLogP of 26.75, 33 rotatable bonds, 12 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[5-[3-[(1S)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[5-[3-[(1R)-1-hydroxyethyl]phenyl]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-3H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylphenyl]-morpholin-4-ylmethanone;1-[4-[[4-cyclopentyloxy-5-(1-methylpyrazol-4-yl)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]propan-1-one is sourced from PubChem (CID 160582061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).