N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C29H27N11O2 — CID 170627740

About N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 170627740) has the molecular formula C29H27N11O2 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 170627740
• Molecular Formula: C29H27N11O2
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCCN(c2ccnc(C#CCNC(=O)c3cc4ncccn4n3)n2)CC1
• InChI: InChI=1S/C29H27N11O2/c30-28-23(18-21(35-36-28)20-6-1-2-7-24(20)41)38-13-5-14-39(17-16-38)26-9-12-31-25(34-26)8-3-10-33-29(42)22-19-27-32-11-4-15-40(27)37-22/h1-2,4,6-7,9,11-12,15,18-19,41H,5,10,13-14,16-17H2,(H2,30,36)(H,33,42)
• InChIKey: SWRHCUPYBMWBDD-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 163.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 170627740) is N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is Nc1nnc(-c2ccccc2O)cc1N1CCCN(c2ccnc(C#CCNC(=O)c3cc4ncccn4n3)n2)CC1.

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

The InChIKey is SWRHCUPYBMWBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N11O2/c30-28-23(18-21(35-36-28)20-6-1-2-7-24(20)41)38-13-5-14-39(17-16-38)26-9-12-31-25(34-26)8-3-10-33-29(42)22-19-27-32-11-4-15-40(27)37-22/h1-2,4,6-7,9,11-12,15,18-19,41H,5,10,13-14,16-17H2,(H2,30,36)(H,33,42).

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

N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 561.61 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 170627740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).