4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C30H44N6O2 — CID 118443576

About 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118443576) has the molecular formula C30H44N6O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 118443576
• Molecular Formula: C30H44N6O2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.35
• IUPAC Name: 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCCC(C)Nc1ncc2c(-c3ccc(CN4CCN(CCO)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C30H44N6O2/c1-3-4-22(2)32-30-31-19-27-28(21-36(29(27)33-30)25-9-11-26(38)12-10-25)24-7-5-23(6-8-24)20-35-15-13-34(14-16-35)17-18-37/h5-8,19,21-22,25-26,37-38H,3-4,9-18,20H2,1-2H3,(H,31,32,33)
• InChIKey: OVWJFKCGBFKZFA-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 89.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118443576) is 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCC(C)Nc1ncc2c(-c3ccc(CN4CCN(CCO)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is OVWJFKCGBFKZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O2/c1-3-4-22(2)32-30-31-19-27-28(21-36(29(27)33-30)25-9-11-26(38)12-10-25)24-7-5-23(6-8-24)20-35-15-13-34(14-16-35)17-18-37/h5-8,19,21-22,25-26,37-38H,3-4,9-18,20H2,1-2H3,(H,31,32,33).

What are the key properties of 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 520.72 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118443576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).