N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide

C32H30N10O2 — CID 170627708

About N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide

N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide (PubChem CID 170627708) has the molecular formula C32H30N10O2 and a molecular weight of 586.66 g/mol. Its IUPAC name is N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide
• PubChem CID: 170627708
• Molecular Formula: C32H30N10O2
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.26
• IUPAC Name: N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide
• SMILES: C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCNC(=O)c2cnc3ccccc3n2)n1
• InChI: InChI=1S/C32H30N10O2/c1-21-13-16-41(27-19-25(39-40-31(27)33)22-7-2-5-10-28(22)43)17-18-42(21)30-12-15-34-29(38-30)11-6-14-35-32(44)26-20-36-23-8-3-4-9-24(23)37-26/h2-5,7-10,12,15,19-21,43H,13-14,16-18H2,1H3,(H2,33,40)(H,35,44)/t21-/m1/s1
• InChIKey: GWEDTNFWULQVHU-OAQYLSRUSA-N
• XLogP: 3.05
• TPSA: 159.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
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-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide?

The IUPAC name of N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide (CID 170627708) is N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCNC(=O)c2cnc3ccccc3n2)n1.

What is the InChIKey of N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide?

The InChIKey is GWEDTNFWULQVHU-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H30N10O2/c1-21-13-16-41(27-19-25(39-40-31(27)33)22-7-2-5-10-28(22)43)17-18-42(21)30-12-15-34-29(38-30)11-6-14-35-32(44)26-20-36-23-8-3-4-9-24(23)37-26/h2-5,7-10,12,15,19-21,43H,13-14,16-18H2,1H3,(H2,33,40)(H,35,44)/t21-/m1/s1.

What are the key properties of N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide?

N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide has a molecular weight of 586.66 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(7R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-methyl-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 170627708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).