N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide

C32H34N10O3 — CID 162484561

About N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide

N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide (PubChem CID 162484561) has the molecular formula C32H34N10O3 and a molecular weight of 606.69 g/mol. Its IUPAC name is N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

• Compound Name: N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide
• PubChem CID: 162484561
• Molecular Formula: C32H34N10O3
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.28
• IUPAC Name: N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide
• SMILES: COc1ncc(-c2ccc(N(C(=O)CCc3ccccn3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1
• InChI: InChI=1S/C32H34N10O3/c1-44-32-37-17-23(18-38-32)21-5-11-28(35-15-21)42(29(43)12-8-24-4-2-3-13-34-24)27-9-6-25(7-10-27)40-31-36-16-22(14-33)30(41-31)39-26-19-45-20-26/h2-5,11,13,15-18,25-27H,6-10,12,19-20H2,1H3,(H2,36,39,40,41)
• InChIKey: PDQGIGRQZGCTLR-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 163.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide?

The IUPAC name of N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide (CID 162484561) is N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide.

What is the SMILES notation for N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide?

The canonical SMILES for N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide is COc1ncc(-c2ccc(N(C(=O)CCc3ccccn3)C3CCC(Nc4ncc(C#N)c(NC5COC5)n4)CC3)nc2)cn1.

What is the InChIKey of N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide?

The InChIKey is PDQGIGRQZGCTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N10O3/c1-44-32-37-17-23(18-38-32)21-5-11-28(35-15-21)42(29(43)12-8-24-4-2-3-13-34-24)27-9-6-25(7-10-27)40-31-36-16-22(14-33)30(41-31)39-26-19-45-20-26/h2-5,11,13,15-18,25-27H,6-10,12,19-20H2,1H3,(H2,36,39,40,41).

What are the key properties of N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide?

N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide has a molecular weight of 606.69 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-cyano-4-(oxetan-3-ylamino)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 162484561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).