3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide

C100H98Cl3FN24O13 — CID 158167038

About 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide

3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide (PubChem CID 158167038) has the molecular formula C100H98Cl3FN24O13 and a molecular weight of 1969.40 g/mol. Its IUPAC name is 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide
• PubChem CID: 158167038
• Molecular Formula: C100H98Cl3FN24O13
• Molecular Weight: 1969.40 g/mol
• Exact Mass: 1966.68
• IUPAC Name: 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide
• SMILES: CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4Cl)nc(OC4CCCC4)c23)cc1.CNC(=O)c1ccc(Nc2nc(OC(C)C)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccn(C)c4)c[nH]c3n2)c(Cl)c1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC)c2c(-c3cc(C)nc(F)c3)c[nH]c2n1
• InChI: InChI=1S/C27H27ClN6O3.C25H23ClN6O3.C24H25ClN6O3.C24H23FN6O4/c1-29-24(35)16-9-7-15(8-10-16)19-14-31-23-22(19)26(37-18-5-3-4-6-18)34-27(33-23)32-21-12-11-17(13-20(21)28)25(36)30-2;1-12(2)34-24-21-16(14-5-8-19-20(10-14)35-13(3)29-19)11-28-22(21)31-25(32-24)30-18-7-6-15(9-17(18)26)23(33)27-4;1-26-22(32)14-3-4-19(18(25)11-14)28-24-29-21-20(17(12-27-21)15-5-8-31(2)13-15)23(30-24)34-16-6-9-33-10-7-16;1-12-6-14(8-19(25)27-12)16-9-26-21-20(16)23(34-3)31-24(30-21)29-17-5-4-13(7-18(17)33-2)22(32)28-15-10-35-11-15/h7-14,18H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H2,31,32,33,34);5-12H,1-4H3,(H,27,33)(H2,28,30,31,32);3-5,8,11-13,16H,6-7,9-10H2,1-2H3,(H,26,32)(H2,27,28,29,30);4-9,15H,10-11H2,1-3H3,(H,28,32)(H2,26,29,30,31)
• InChIKey: FWYWTDSKUYPGMD-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 468.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1969.40
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

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-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?

The IUPAC name of 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide (CID 158167038) is 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide.

What is the SMILES notation for 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?

The canonical SMILES for 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide is CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4Cl)nc(OC4CCCC4)c23)cc1.CNC(=O)c1ccc(Nc2nc(OC(C)C)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccn(C)c4)c[nH]c3n2)c(Cl)c1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC)c2c(-c3cc(C)nc(F)c3)c[nH]c2n1.

What is the InChIKey of 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?

The InChIKey is FWYWTDSKUYPGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3.C25H23ClN6O3.C24H25ClN6O3.C24H23FN6O4/c1-29-24(35)16-9-7-15(8-10-16)19-14-31-23-22(19)26(37-18-5-3-4-6-18)34-27(33-23)32-21-12-11-17(13-20(21)28)25(36)30-2;1-12(2)34-24-21-16(14-5-8-19-20(10-14)35-13(3)29-19)11-28-22(21)31-25(32-24)30-18-7-6-15(9-17(18)26)23(33)27-4;1-26-22(32)14-3-4-19(18(25)11-14)28-24-29-21-20(17(12-27-21)15-5-8-31(2)13-15)23(30-24)34-16-6-9-33-10-7-16;1-12-6-14(8-19(25)27-12)16-9-26-21-20(16)23(34-3)31-24(30-21)29-17-5-4-13(7-18(17)33-2)22(32)28-15-10-35-11-15/h7-14,18H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H2,31,32,33,34);5-12H,1-4H3,(H,27,33)(H2,28,30,31,32);3-5,8,11-13,16H,6-7,9-10H2,1-2H3,(H,26,32)(H2,27,28,29,30);4-9,15H,10-11H2,1-3H3,(H,28,32)(H2,26,29,30,31).

What are the key properties of 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide?

3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide has a molecular weight of 1969.40 g/mol, XLogP of 18.32, 26 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[4-cyclopentyloxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;4-[[5-(2-fluoro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide is sourced from PubChem (CID 158167038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).