4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol

C27H40N6O — CID 123339454

About 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 123339454) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 123339454
• Molecular Formula: C27H40N6O
• Molecular Weight: 464.66 g/mol
• Exact Mass: 464.33
• IUPAC Name: 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: CCCC(C)Nc1ncc(-c2ccc(C=C3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1
• InChI: InChI=1S/C27H40N6O/c1-4-5-19(2)30-27-29-18-24(26(32-27)31-22-7-9-23(34)10-8-22)25-11-6-21(17-28-25)16-20-12-14-33(3)15-13-20/h6,11,16-19,22-23,34H,4-5,7-10,12-15H2,1-3H3,(H2,29,30,31,32)
• InChIKey: ZNZLOPQBCDHZHB-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 86.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 123339454) is 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is CCCC(C)Nc1ncc(-c2ccc(C=C3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1.

What is the InChIKey of 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is ZNZLOPQBCDHZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O/c1-4-5-19(2)30-27-29-18-24(26(32-27)31-22-7-9-23(34)10-8-22)25-11-6-21(17-28-25)16-20-12-14-33(3)15-13-20/h6,11,16-19,22-23,34H,4-5,7-10,12-15H2,1-3H3,(H2,29,30,31,32).

What are the key properties of 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol?

4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 464.66 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-[(1-methylpiperidin-4-ylidene)methyl]-2-pyridinyl]-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123339454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).