1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol

C35H48N7O3P — CID 149277357

About 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol

1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol (PubChem CID 149277357) has the molecular formula C35H48N7O3P and a molecular weight of 645.79 g/mol. Its IUPAC name is 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol
• PubChem CID: 149277357
• Molecular Formula: C35H48N7O3P
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.36
• IUPAC Name: 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol
• SMILES: CC(C)Oc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)ccc1N1CCC(N(C)CC2(O)CCCC2)CC1
• InChI: InChI=1S/C35H48N7O3P/c1-24(2)45-30-22-25(12-13-29(30)42-20-15-26(16-21-42)41(3)23-35(43)17-8-9-18-35)37-34-39-32-27(14-19-36-32)33(40-34)38-28-10-6-7-11-31(28)46(4,5)44/h6-7,10-14,19,22,24,26,43H,8-9,15-18,20-21,23H2,1-5H3,(H3,36,37,38,39,40)
• InChIKey: XSGWGIWBEBBGCJ-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 118.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol?

The IUPAC name of 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol (CID 149277357) is 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol.

What is the SMILES notation for 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol?

The canonical SMILES for 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol is CC(C)Oc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)ccc1N1CCC(N(C)CC2(O)CCCC2)CC1.

What is the InChIKey of 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol?

The InChIKey is XSGWGIWBEBBGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N7O3P/c1-24(2)45-30-22-25(12-13-29(30)42-20-15-26(16-21-42)41(3)23-35(43)17-8-9-18-35)37-34-39-32-27(14-19-36-32)33(40-34)38-28-10-6-7-11-31(28)46(4,5)44/h6-7,10-14,19,22,24,26,43H,8-9,15-18,20-21,23H2,1-5H3,(H3,36,37,38,39,40).

What are the key properties of 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol?

1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol has a molecular weight of 645.79 g/mol, XLogP of 6.69, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 149277357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).