4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide

C87H91F2N19O14 — CID 160579990

About 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide

4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide (PubChem CID 160579990) has the molecular formula C87H91F2N19O14 and a molecular weight of 1664.80 g/mol. Its IUPAC name is 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 160579990
• Molecular Formula: C87H91F2N19O14
• Molecular Weight: 1664.80 g/mol
• Exact Mass: 1663.70
• IUPAC Name: 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(NC(C)=O)c(O)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(C(=O)NC)c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)N2CCC(F)(F)CC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
• InChI: InChI=1S/C32H32F2N6O4.C28H30N6O5.C27H29N7O5/c1-18-36-24-9-7-19(15-26(24)43-18)22-17-35-28-27(22)29(44-21-5-3-4-6-21)39-31(38-28)37-23-10-8-20(16-25(23)42-2)30(41)40-13-11-32(33,34)12-14-40;1-15(35)31-20-10-8-16(12-22(20)36)19-14-30-25-24(19)27(39-18-6-4-5-7-18)34-28(33-25)32-21-11-9-17(26(37)29-2)13-23(21)38-3;1-28-24(35)16-4-5-19(21(13-16)37-3)32-27-33-23-22(26(34-27)39-17-7-10-38-11-8-17)18(14-31-23)15-6-9-30-20(12-15)25(36)29-2/h7-10,15-17,21H,3-6,11-14H2,1-2H3,(H2,35,37,38,39);8-14,18,36H,4-7H2,1-3H3,(H,29,37)(H,31,35)(H2,30,32,33,34);4-6,9,12-14,17H,7-8,10-11H2,1-3H3,(H,28,35)(H,29,36)(H2,31,32,33,34)
• InChIKey: RBQQQDNUFMOKQK-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 421.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1664.80
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide (CID 160579990) is 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(NC(C)=O)c(O)c4)c[nH]c3n2)c(OC)c1.CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccnc(C(=O)NC)c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)N2CCC(F)(F)CC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.

What is the InChIKey of 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is RBQQQDNUFMOKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O4.C28H30N6O5.C27H29N7O5/c1-18-36-24-9-7-19(15-26(24)43-18)22-17-35-28-27(22)29(44-21-5-3-4-6-21)39-31(38-28)37-23-10-8-20(16-25(23)42-2)30(41)40-13-11-32(33,34)12-14-40;1-15(35)31-20-10-8-16(12-22(20)36)19-14-30-25-24(19)27(39-18-6-4-5-7-18)34-28(33-25)32-21-11-9-17(26(37)29-2)13-23(21)38-3;1-28-24(35)16-4-5-19(21(13-16)37-3)32-27-33-23-22(26(34-27)39-17-7-10-38-11-8-17)18(14-31-23)15-6-9-30-20(12-15)25(36)29-2/h7-10,15-17,21H,3-6,11-14H2,1-2H3,(H2,35,37,38,39);8-14,18,36H,4-7H2,1-3H3,(H,29,37)(H,31,35)(H2,30,32,33,34);4-6,9,12-14,17H,7-8,10-11H2,1-3H3,(H,28,35)(H,29,36)(H2,31,32,33,34).

What are the key properties of 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide?

4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 1664.80 g/mol, XLogP of 14.79, 23 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-acetamido-3-hydroxyphenyl)-4-cyclopentyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4,4-difluoropiperidin-1-yl)methanone;4-[2-[2-methoxy-4-(methylcarbamoyl)anilino]-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 160579990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).