1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one

C29H35ClF2N10O3 — CID 123139197

About 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one

1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one (PubChem CID 123139197) has the molecular formula C29H35ClF2N10O3 and a molecular weight of 645.12 g/mol. Its IUPAC name is 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one
• PubChem CID: 123139197
• Molecular Formula: C29H35ClF2N10O3
• Molecular Weight: 645.12 g/mol
• Exact Mass: 644.26
• IUPAC Name: 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one
• SMILES: CN1CCN(CCCN2CCC(n3cc(NC(O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1=O
• InChI: InChI=1S/C29H35ClF2N10O3/c1-38-14-15-40(29(38)44)10-3-9-39-12-6-19(7-13-39)42-17-21(24(36-42)20-16-18(30)4-5-22(20)45-28(31)32)35-27(43)23-25(33)37-41-11-2-8-34-26(23)41/h2,4-5,8,11,16-17,19,27-28,35,43H,3,6-7,9-10,12-15H2,1H3,(H2,33,37)
• InChIKey: SZGAMYRJBJWWPL-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 142.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.12
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one?

The IUPAC name of 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one (CID 123139197) is 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one.

What is the SMILES notation for 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one?

The canonical SMILES for 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one is CN1CCN(CCCN2CCC(n3cc(NC(O)c4c(N)nn5cccnc45)c(-c4cc(Cl)ccc4OC(F)F)n3)CC2)C1=O.

What is the InChIKey of 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one?

The InChIKey is SZGAMYRJBJWWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF2N10O3/c1-38-14-15-40(29(38)44)10-3-9-39-12-6-19(7-13-39)42-17-21(24(36-42)20-16-18(30)4-5-22(20)45-28(31)32)35-27(43)23-25(33)37-41-11-2-8-34-26(23)41/h2,4-5,8,11,16-17,19,27-28,35,43H,3,6-7,9-10,12-15H2,1H3,(H2,33,37).

What are the key properties of 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one?

1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one has a molecular weight of 645.12 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)-hydroxymethyl]amino]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]piperidin-1-yl]propyl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 123139197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).