4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

C52H80N12O2 — CID 162237347

About 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 162237347) has the molecular formula C52H80N12O2 and a molecular weight of 905.29 g/mol. Its IUPAC name is 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 162237347
• Molecular Formula: C52H80N12O2
• Molecular Weight: 905.29 g/mol
• Exact Mass: 904.65
• IUPAC Name: 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: CCC[C@H](C)Nc1ncc(-c2ccc(C[C@@H]3CCN(C)C3)cn2)c(NC2CCC(O)CC2)n1.CCC[C@H](C)Nc1ncc(-c2ccc(C[C@H]3CCN(C)C3)cn2)c(NC2CCC(O)CC2)n1
• InChI: InChI=1S/2C26H40N6O/c2*1-4-5-18(2)29-26-28-16-23(25(31-26)30-21-7-9-22(33)10-8-21)24-11-6-19(15-27-24)14-20-12-13-32(3)17-20/h2*6,11,15-16,18,20-22,33H,4-5,7-10,12-14,17H2,1-3H3,(H2,28,29,30,31)/t18-,20+,21?,22?;18-,20-,21?,22?/m00/s1
• InChIKey: ZWFVNYFTALIZSU-VOEJQDCUSA-N
• XLogP: 8.70
• TPSA: 172.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	905.29
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 162237347) is 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc(-c2ccc(C[C@@H]3CCN(C)C3)cn2)c(NC2CCC(O)CC2)n1.CCC[C@H](C)Nc1ncc(-c2ccc(C[C@H]3CCN(C)C3)cn2)c(NC2CCC(O)CC2)n1.

What is the InChIKey of 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is ZWFVNYFTALIZSU-VOEJQDCUSA-N. The full InChI is InChI=1S/2C26H40N6O/c2*1-4-5-18(2)29-26-28-16-23(25(31-26)30-21-7-9-22(33)10-8-21)24-11-6-19(15-27-24)14-20-12-13-32(3)17-20/h2*6,11,15-16,18,20-22,33H,4-5,7-10,12-14,17H2,1-3H3,(H2,28,29,30,31)/t18-,20+,21?,22?;18-,20-,21?,22?/m00/s1.

What are the key properties of 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol?

4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 905.29 g/mol, XLogP of 8.70, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[5-[[(3R)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[[(3S)-1-methylpyrrolidin-3-yl]methyl]-2-pyridinyl]-2-[[(2S)-pentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162237347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).