N-[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]benzamide

C32H34ClF2N9O3 — CID 129149895

About N-[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]benzamide

N-[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]benzamide (PubChem CID 129149895) has the molecular formula C32H34ClF2N9O3 and a molecular weight of 666.13 g/mol. Its IUPAC name is N-[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]benzamide.

Molecular Properties

• Compound Name: N-[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]benzamide
• PubChem CID: 129149895
• Molecular Formula: C32H34ClF2N9O3
• Molecular Weight: 666.13 g/mol
• Exact Mass: 665.24
• IUPAC Name: N-[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]benzamide
• SMILES: Nc1nn2cccnc2c1C(O)Nc1cn(C2CCN(CCCNC(=O)c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C32H34ClF2N9O3/c33-21-8-9-25(47-32(34)35)23(18-21)27-24(39-31(46)26-28(36)41-43-15-5-12-37-29(26)43)19-44(40-27)22-10-16-42(17-11-22)14-4-13-38-30(45)20-6-2-1-3-7-20/h1-3,5-9,12,15,18-19,22,31-32,39,46H,4,10-11,13-14,16-17H2,(H2,36,41)(H,38,45)
• InChIKey: QKEIUYHVTXATJR-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 147.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.13
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[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]benzamide?

The IUPAC name of N-[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]benzamide (CID 129149895) is N-[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]benzamide.

What is the SMILES notation for N-[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]benzamide?

The canonical SMILES for N-[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]benzamide is Nc1nn2cccnc2c1C(O)Nc1cn(C2CCN(CCCNC(=O)c3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F.

What is the InChIKey of N-[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]benzamide?

The InChIKey is QKEIUYHVTXATJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF2N9O3/c33-21-8-9-25(47-32(34)35)23(18-21)27-24(39-31(46)26-28(36)41-43-15-5-12-37-29(26)43)19-44(40-27)22-10-16-42(17-11-22)14-4-13-38-30(45)20-6-2-1-3-7-20/h1-3,5-9,12,15,18-19,22,31-32,39,46H,4,10-11,13-14,16-17H2,(H2,36,41)(H,38,45).

What are the key properties of N-[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]benzamide?

N-[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]benzamide has a molecular weight of 666.13 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]benzamide is sourced from PubChem (CID 129149895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).