3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide

C94H92ClF2N25O10 — CID 159454254

About 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide

3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide (PubChem CID 159454254) has the molecular formula C94H92ClF2N25O10 and a molecular weight of 1805.38 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide
• PubChem CID: 159454254
• Molecular Formula: C94H92ClF2N25O10
• Molecular Weight: 1805.38 g/mol
• Exact Mass: 1803.71
• IUPAC Name: 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide
• SMILES: CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4Cl)nc(OC4CCOCC4)c23)cc1.COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC)c2c(-c3cc(C)nc(F)c3)c[nH]c2n1.COc1nc(Nc2ccc(C(=O)N(C)C)cc2C)nc2[nH]cc(-c3cc(C)nc(F)c3)c12.COc1nc(Nc2ccc3c(cnn3C)c2C)nc2[nH]cc(-c3ccncc3)c12
• InChI: InChI=1S/C27H27ClN6O4.C23H23FN6O3.C23H23FN6O2.C21H19N7O/c1-29-24(35)16-5-3-15(4-6-16)19-14-31-23-22(19)26(38-18-9-11-37-12-10-18)34-27(33-23)32-21-8-7-17(13-20(21)28)25(36)30-2;1-12-8-14(10-18(24)26-12)15-11-25-20-19(15)21(33-5)29-23(28-20)27-16-7-6-13(9-17(16)32-4)22(31)30(2)3;1-12-8-14(22(31)30(3)4)6-7-17(12)27-23-28-20-19(21(29-23)32-5)16(11-25-20)15-9-13(2)26-18(24)10-15;1-12-14-11-24-28(2)17(14)5-4-16(12)25-21-26-19-18(20(27-21)29-3)15(10-23-19)13-6-8-22-9-7-13/h3-8,13-14,18H,9-12H2,1-2H3,(H,29,35)(H,30,36)(H2,31,32,33,34);6-11H,1-5H3,(H2,25,27,28,29);6-11H,1-5H3,(H2,25,27,28,29);4-11H,1-3H3,(H2,23,25,26,27)
• InChIKey: LTTNLWBMJSXTCV-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 425.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.38
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide?

The IUPAC name of 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide (CID 159454254) is 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide.

What is the SMILES notation for 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide?

The canonical SMILES for 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide is CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4Cl)nc(OC4CCOCC4)c23)cc1.COc1cc(C(=O)N(C)C)ccc1Nc1nc(OC)c2c(-c3cc(C)nc(F)c3)c[nH]c2n1.COc1nc(Nc2ccc(C(=O)N(C)C)cc2C)nc2[nH]cc(-c3cc(C)nc(F)c3)c12.COc1nc(Nc2ccc3c(cnn3C)c2C)nc2[nH]cc(-c3ccncc3)c12.

What is the InChIKey of 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide?

The InChIKey is LTTNLWBMJSXTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4.C23H23FN6O3.C23H23FN6O2.C21H19N7O/c1-29-24(35)16-5-3-15(4-6-16)19-14-31-23-22(19)26(38-18-9-11-37-12-10-18)34-27(33-23)32-21-8-7-17(13-20(21)28)25(36)30-2;1-12-8-14(10-18(24)26-12)15-11-25-20-19(15)21(33-5)29-23(28-20)27-16-7-6-13(9-17(16)32-4)22(31)30(2)3;1-12-8-14(22(31)30(3)4)6-7-17(12)27-23-28-20-19(21(29-23)32-5)16(11-25-20)15-9-13(2)26-18(24)10-15;1-12-14-11-24-28(2)17(14)5-4-16(12)25-21-26-19-18(20(27-21)29-3)15(10-23-19)13-6-8-22-9-7-13/h3-8,13-14,18H,9-12H2,1-2H3,(H,29,35)(H,30,36)(H2,31,32,33,34);6-11H,1-5H3,(H2,25,27,28,29);6-11H,1-5H3,(H2,25,27,28,29);4-11H,1-3H3,(H2,23,25,26,27).

What are the key properties of 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide?

3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide has a molecular weight of 1805.38 g/mol, XLogP of 16.43, 22 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-methyl-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N-(1,4-dimethylindazol-5-yl)-4-methoxy-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,N,3-trimethylbenzamide is sourced from PubChem (CID 159454254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).