4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C33H42N6O — CID 146402894

About 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 146402894) has the molecular formula C33H42N6O and a molecular weight of 538.74 g/mol. Its IUPAC name is 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 146402894
• Molecular Formula: C33H42N6O
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.34
• IUPAC Name: 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: Cc1cc(CN2CCC(c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)CC2)cc(C)n1
• InChI: InChI=1S/C33H42N6O/c1-22-17-25(18-23(2)35-22)20-38-15-13-27(14-16-38)31-21-39(28-9-11-29(40)12-10-28)32-30(31)19-34-33(37-32)36-24(3)26-7-5-4-6-8-26/h4-8,17-19,21,24,27-29,40H,9-16,20H2,1-3H3,(H,34,36,37)/t24-,28?,29?/m0/s1
• InChIKey: NAOHATQHGKGARO-NXGPHGMSSA-N
• XLogP: 6.47
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 146402894) is 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is Cc1cc(CN2CCC(c3cn(C4CCC(O)CC4)c4nc(N[C@@H](C)c5ccccc5)ncc34)CC2)cc(C)n1.

What is the InChIKey of 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is NAOHATQHGKGARO-NXGPHGMSSA-N. The full InChI is InChI=1S/C33H42N6O/c1-22-17-25(18-23(2)35-22)20-38-15-13-27(14-16-38)31-21-39(28-9-11-29(40)12-10-28)32-30(31)19-34-33(37-32)36-24(3)26-7-5-4-6-8-26/h4-8,17-19,21,24,27-29,40H,9-16,20H2,1-3H3,(H,34,36,37)/t24-,28?,29?/m0/s1.

What are the key properties of 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 538.74 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[1-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 146402894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).