N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C32H28N10O2 — CID 170628389

About N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 170628389) has the molecular formula C32H28N10O2 and a molecular weight of 584.64 g/mol. Its IUPAC name is N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 170628389
• Molecular Formula: C32H28N10O2
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.24
• IUPAC Name: N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: C[C@@H]1CCN(c2cnnc(-c3ccccc3O)c2)CCN1c1ccc(C#N)c(C#CCNC(=O)c2cc3ncccn3n2)n1
• InChI: InChI=1S/C32H28N10O2/c1-22-11-15-40(24-18-27(38-36-21-24)25-6-2-3-8-29(25)43)16-17-41(22)30-10-9-23(20-33)26(37-30)7-4-12-35-32(44)28-19-31-34-13-5-14-42(31)39-28/h2-3,5-6,8-10,13-14,18-19,21-22,43H,11-12,15-17H2,1H3,(H,35,44)/t22-/m1/s1
• InChIKey: HLYRIRIRFOCEGE-JOCHJYFZSA-N
• XLogP: 3.05
• TPSA: 148.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 170628389) is N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is C[C@@H]1CCN(c2cnnc(-c3ccccc3O)c2)CCN1c1ccc(C#N)c(C#CCNC(=O)c2cc3ncccn3n2)n1.

What is the InChIKey of N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is HLYRIRIRFOCEGE-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H28N10O2/c1-22-11-15-40(24-18-27(38-36-21-24)25-6-2-3-8-29(25)43)16-17-41(22)30-10-9-23(20-33)26(37-30)7-4-12-35-32(44)28-19-31-34-13-5-14-42(31)39-28/h2-3,5-6,8-10,13-14,18-19,21-22,43H,11-12,15-17H2,1H3,(H,35,44)/t22-/m1/s1.

What are the key properties of N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 584.64 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyano-6-[(7R)-4-[6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]-2-pyridinyl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 170628389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).