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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide

C125H132F2N24O19 — CID 159072392

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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide

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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide (PubChem CID 159072392) has the molecular formula C125H132F2N24O19 and a molecular weight of 2312.58 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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide.

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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide
• PubChem CID: 159072392
• Molecular Formula: C125H132F2N24O19
• Molecular Weight: 2312.58 g/mol
• Exact Mass: 2311.01
• 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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide
• SMILES: CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(NC(C)=O)c(O)c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)N2CCC(F)(F)CC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)N2C[C@H](O)[C@H](OC)C2)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2.COc1cc(C(=O)NN2CCCCC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
• InChI: InChI=1S/C33H35N5O6.C32H32F2N6O4.C32H35N7O4.C28H30N6O5/c1-18-34-24-11-8-19(14-28(24)43-18)22-10-13-25-30(22)31(44-21-6-4-5-7-21)37-33(36-25)35-23-12-9-20(15-27(23)41-2)32(40)38-16-26(39)29(17-38)42-3;1-18-36-24-9-7-19(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;1-19-34-25-12-10-20(16-27(25)42-19)23-18-33-29-28(23)31(43-22-8-4-5-9-22)37-32(36-29)35-24-13-11-21(17-26(24)41-2)30(40)38-39-14-6-3-7-15-39;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/h8-12,14-15,21,26,29,39H,4-7,13,16-17H2,1-3H3,(H,35,36,37);7-10,15-17,21H,3-6,11-14H2,1-2H3,(H2,35,37,38,39);10-13,16-18,22H,3-9,14-15H2,1-2H3,(H,38,40)(H2,33,35,36,37);8-14,18,36H,4-7H2,1-3H3,(H,29,37)(H,31,35)(H2,30,32,33,34)/t26-,29+;;;/m0.../s1
• InChIKey: JZVDJIZZTPVOEP-VVWCYPBGSA-N
• XLogP: 22.84
• TPSA: 531.39 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2312.58
LogP ≤ 5	22.84
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	35

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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide?

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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide (CID 159072392) 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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide.

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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide?

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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide is CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc(NC(C)=O)c(O)c4)c[nH]c3n2)c(OC)c1.COc1cc(C(=O)N2CCC(F)(F)CC2)ccc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)N2C[C@H](O)[C@H](OC)C2)ccc1Nc1nc2c(c(OC3CCCC3)n1)C(c1ccc3nc(C)oc3c1)=CC2.COc1cc(C(=O)NN2CCCCC2)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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide?

The InChIKey is JZVDJIZZTPVOEP-VVWCYPBGSA-N. The full InChI is InChI=1S/C33H35N5O6.C32H32F2N6O4.C32H35N7O4.C28H30N6O5/c1-18-34-24-11-8-19(14-28(24)43-18)22-10-13-25-30(22)31(44-21-6-4-5-7-21)37-33(36-25)35-23-12-9-20(15-27(23)41-2)32(40)38-16-26(39)29(17-38)42-3;1-18-36-24-9-7-19(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;1-19-34-25-12-10-20(16-27(25)42-19)23-18-33-29-28(23)31(43-22-8-4-5-9-22)37-32(36-29)35-24-13-11-21(17-26(24)41-2)30(40)38-39-14-6-3-7-15-39;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/h8-12,14-15,21,26,29,39H,4-7,13,16-17H2,1-3H3,(H,35,36,37);7-10,15-17,21H,3-6,11-14H2,1-2H3,(H2,35,37,38,39);10-13,16-18,22H,3-9,14-15H2,1-2H3,(H,38,40)(H2,33,35,36,37);8-14,18,36H,4-7H2,1-3H3,(H,29,37)(H,31,35)(H2,30,32,33,34)/t26-,29+;;;/m0.../s1.

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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide?

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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide has a molecular weight of 2312.58 g/mol, XLogP of 22.84, 31 rotatable bonds, 12 hydrogen bond donors, and 35 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-cyclopenta[d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-[(3S,4R)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone;[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-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-piperidin-1-ylbenzamide is sourced from PubChem (CID 159072392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).