3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide

C98H94Cl2FN25O10 — CID 158762008

About 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide

3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide (PubChem CID 158762008) has the molecular formula C98H94Cl2FN25O10 and a molecular weight of 1871.90 g/mol. Its IUPAC name is 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide
• PubChem CID: 158762008
• Molecular Formula: C98H94Cl2FN25O10
• Molecular Weight: 1871.90 g/mol
• Exact Mass: 1869.70
• IUPAC Name: 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide
• SMILES: CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4Cl)nc(OC4CCOCC4)c23)cc1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.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.C27H25ClN6O3.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;1-14-31-21-10-7-15(12-22(21)36-14)18-13-30-24-23(18)26(37-17-5-3-4-6-17)34-27(33-24)32-20-9-8-16(11-19(20)28)25(35)29-2;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);7-13,17H,3-6H2,1-2H3,(H,29,35)(H2,30,32,33,34);6-11H,1-5H3,(H2,25,27,28,29);4-11H,1-3H3,(H2,23,25,26,27)
• InChIKey: IOUDXMMHVHGTOZ-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 437.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.90
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	11
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-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide?

The IUPAC name of 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide (CID 158762008) is 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide.

What is the SMILES notation for 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide?

The canonical SMILES for 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide is CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4Cl)nc(OC4CCOCC4)c23)cc1.CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.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-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide?

The InChIKey is IOUDXMMHVHGTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4.C27H25ClN6O3.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;1-14-31-21-10-7-15(12-22(21)36-14)18-13-30-24-23(18)26(37-17-5-3-4-6-17)34-27(33-24)32-20-9-8-16(11-19(20)28)25(35)29-2;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);7-13,17H,3-6H2,1-2H3,(H,29,35)(H2,30,32,33,34);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-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide?

3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide has a molecular weight of 1871.90 g/mol, XLogP of 18.65, 22 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;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]-N,N,3-trimethylbenzamide is sourced from PubChem (CID 158762008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).