1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea

C27H41N9O2 — CID 154687401

About 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea

1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea (PubChem CID 154687401) has the molecular formula C27H41N9O2 and a molecular weight of 523.69 g/mol. Its IUPAC name is 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea
• PubChem CID: 154687401
• Molecular Formula: C27H41N9O2
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.34
• IUPAC Name: 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea
• SMILES: Nc1nccc(Nc2cc(C3CCC(N(C(=O)NC4CCN(C5COC5)CC4)C4CCCCC4)C3)[nH]n2)n1
• InChI: InChI=1S/C27H41N9O2/c28-26-29-11-8-24(32-26)31-25-15-23(33-34-25)18-6-7-21(14-18)36(20-4-2-1-3-5-20)27(37)30-19-9-12-35(13-10-19)22-16-38-17-22/h8,11,15,18-22H,1-7,9-10,12-14,16-17H2,(H,30,37)(H4,28,29,31,32,33,34)
• InChIKey: ZQZHARFWGFCYOJ-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 137.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea?

The IUPAC name of 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea (CID 154687401) is 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea.

What is the SMILES notation for 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea?

The canonical SMILES for 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea is Nc1nccc(Nc2cc(C3CCC(N(C(=O)NC4CCN(C5COC5)CC4)C4CCCCC4)C3)[nH]n2)n1.

What is the InChIKey of 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea?

The InChIKey is ZQZHARFWGFCYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N9O2/c28-26-29-11-8-24(32-26)31-25-15-23(33-34-25)18-6-7-21(14-18)36(20-4-2-1-3-5-20)27(37)30-19-9-12-35(13-10-19)22-16-38-17-22/h8,11,15,18-22H,1-7,9-10,12-14,16-17H2,(H,30,37)(H4,28,29,31,32,33,34).

What are the key properties of 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea?

1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea has a molecular weight of 523.69 g/mol, XLogP of 3.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(2-aminopyrimidin-4-yl)amino]-1H-pyrazol-5-yl]cyclopentyl]-1-cyclohexyl-3-[1-(oxetan-3-yl)piperidin-4-yl]urea is sourced from PubChem (CID 154687401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).