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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C134H131Cl2N31O14 — CID 158981444

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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 158981444) has the molecular formula C134H131Cl2N31O14 and a molecular weight of 2470.63 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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 158981444
• Molecular Formula: C134H131Cl2N31O14
• Molecular Weight: 2470.63 g/mol
• Exact Mass: 2467.99
• 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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1nc(Nc2ccc(C3=CCN=C3)cc2)nc2[nH]cc(-c3ccc4nc(C)oc4c3)c12.COc1nc(Nc2ccc3[nH]ncc3c2)nc2[nH]cc(-c3ccc4nc(C)oc4c3)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.C25H20N6O2.C22H17N7O2/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;1-14-28-20-8-5-16(11-21(20)33-14)19-13-27-23-22(19)24(32-2)31-25(30-23)29-18-6-3-15(4-7-18)17-9-10-26-12-17;1-11-25-17-5-3-12(8-18(17)31-11)15-10-23-20-19(15)21(30-2)28-22(27-20)26-14-4-6-16-13(7-14)9-24-29-16/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);3-9,11-13H,10H2,1-2H3,(H2,27,29,30,31);3-10H,1-2H3,(H,24,29)(H2,23,26,27,28)/t;2*16-;;/m.10../s1
• InChIKey: JPBAWHXZPRDVLZ-FZWGQNITSA-N
• XLogP: 26.65
• TPSA: 567.96 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.63
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 158981444) 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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1nc(Nc2ccc(C3=CCN=C3)cc2)nc2[nH]cc(-c3ccc4nc(C)oc4c3)c12.COc1nc(Nc2ccc3[nH]ncc3c2)nc2[nH]cc(-c3ccc4nc(C)oc4c3)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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is JPBAWHXZPRDVLZ-FZWGQNITSA-N. The full InChI is InChI=1S/C31H32N6O4.2C28H31ClN6O3.C25H20N6O2.C22H17N7O2/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;1-14-28-20-8-5-16(11-21(20)33-14)19-13-27-23-22(19)24(32-2)31-25(30-23)29-18-6-3-15(4-7-18)17-9-10-26-12-17;1-11-25-17-5-3-12(8-18(17)31-11)15-10-23-20-19(15)21(30-2)28-22(27-20)26-14-4-6-16-13(7-14)9-24-29-16/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);3-9,11-13H,10H2,1-2H3,(H2,27,29,30,31);3-10H,1-2H3,(H,24,29)(H2,23,26,27,28)/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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 2470.63 g/mol, XLogP of 26.65, 29 rotatable bonds, 15 hydrogen bond donors, and 36 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;[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;N-(1H-indazol-5-yl)-4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-N-[4-(2H-pyrrol-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 158981444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).