3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

C106H104Cl2N28O9 — CID 158110185

About 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone

3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (PubChem CID 158110185) has the molecular formula C106H104Cl2N28O9 and a molecular weight of 1985.09 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

• Compound Name: 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
• PubChem CID: 158110185
• Molecular Formula: C106H104Cl2N28O9
• Molecular Weight: 1985.09 g/mol
• Exact Mass: 1982.79
• IUPAC Name: 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
• SMILES: CNc1nc(Nc2ccc(C(=O)N(C)C)cc2Cl)nc2[nH]cc(-c3ccc(C4=NN=CC4)cc3)c12.COc1nc(Nc2ccc(C(=O)N(C)C)cc2C)nc2[nH]cc(-c3ccc4nc(C)oc4c3)c12.COc1nc(Nc2ccc(C(=O)N(C)C)cc2Cl)nc2[nH]cc(-c3ccc4c(c3)N=C(C)C4)c12.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N6CCNCC6)cc5C)nc(NC5CCOCC5)c34)cc2o1
• InChI: InChI=1S/C31H34N8O3.C25H23ClN8O.C25H23ClN6O2.C25H24N6O3/c1-18-15-21(30(40)39-11-9-32-10-12-39)4-5-24(18)36-31-37-28-27(29(38-31)35-22-7-13-41-14-8-22)23(17-33-28)20-3-6-25-26(16-20)42-19(2)34-25;1-27-22-21-17(14-4-6-15(7-5-14)19-10-11-29-33-19)13-28-23(21)32-25(31-22)30-20-9-8-16(12-18(20)26)24(35)34(2)3;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;1-13-10-16(24(32)31(3)4)7-8-18(13)28-25-29-22-21(23(30-25)33-5)17(12-26-22)15-6-9-19-20(11-15)34-14(2)27-19/h3-6,15-17,22,32H,7-14H2,1-2H3,(H3,33,35,36,37,38);4-9,11-13H,10H2,1-3H3,(H3,27,28,30,31,32);5-8,10-12H,9H2,1-4H3,(H2,27,29,30,31);6-12H,1-5H3,(H2,26,28,29,30)
• InChIKey: FQIHJIMFYBYUQR-UHFFFAOYSA-N
• XLogP: 19.92
• TPSA: 448.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1985.09
LogP ≤ 5	19.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?

The IUPAC name of 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone (CID 158110185) is 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone.

What is the SMILES notation for 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?

The canonical SMILES for 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is CNc1nc(Nc2ccc(C(=O)N(C)C)cc2Cl)nc2[nH]cc(-c3ccc(C4=NN=CC4)cc3)c12.COc1nc(Nc2ccc(C(=O)N(C)C)cc2C)nc2[nH]cc(-c3ccc4nc(C)oc4c3)c12.COc1nc(Nc2ccc(C(=O)N(C)C)cc2Cl)nc2[nH]cc(-c3ccc4c(c3)N=C(C)C4)c12.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)N6CCNCC6)cc5C)nc(NC5CCOCC5)c34)cc2o1.

What is the InChIKey of 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?

The InChIKey is FQIHJIMFYBYUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3.C25H23ClN8O.C25H23ClN6O2.C25H24N6O3/c1-18-15-21(30(40)39-11-9-32-10-12-39)4-5-24(18)36-31-37-28-27(29(38-31)35-22-7-13-41-14-8-22)23(17-33-28)20-3-6-25-26(16-20)42-19(2)34-25;1-27-22-21-17(14-4-6-15(7-5-14)19-10-11-29-33-19)13-28-23(21)32-25(31-22)30-20-9-8-16(12-18(20)26)24(35)34(2)3;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;1-13-10-16(24(32)31(3)4)7-8-18(13)28-25-29-22-21(23(30-25)33-5)17(12-26-22)15-6-9-19-20(11-15)34-14(2)27-19/h3-6,15-17,22,32H,7-14H2,1-2H3,(H3,33,35,36,37,38);4-9,11-13H,10H2,1-3H3,(H3,27,28,30,31,32);5-8,10-12H,9H2,1-4H3,(H2,27,29,30,31);6-12H,1-5H3,(H2,26,28,29,30).

What are the key properties of 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone?

3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone has a molecular weight of 1985.09 g/mol, XLogP of 19.92, 22 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N,N-dimethyl-4-[[4-(methylamino)-5-[4-(4H-pyrazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;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-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide;[3-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 158110185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).