1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea

C26H31N9O2 — CID 177249574

About 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea

1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea (PubChem CID 177249574) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea
• PubChem CID: 177249574
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)NCC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1
• InChI: InChI=1S/C26H31N9O2/c1-18(2)30-26(37)29-11-5-9-23-28-12-10-24(31-23)35-14-6-13-34(15-16-35)21-17-20(32-33-25(21)27)19-7-3-4-8-22(19)36/h3-4,7-8,10,12,17-18,36H,6,11,13-16H2,1-2H3,(H2,27,33)(H2,29,30,37)
• InChIKey: PPTXHNSTBQDPIE-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 145.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea?

The IUPAC name of 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea (CID 177249574) is 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1.

What is the InChIKey of 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea?

The InChIKey is PPTXHNSTBQDPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-18(2)30-26(37)29-11-5-9-23-28-12-10-24(31-23)35-14-6-13-34(15-16-35)21-17-20(32-33-25(21)27)19-7-3-4-8-22(19)36/h3-4,7-8,10,12,17-18,36H,6,11,13-16H2,1-2H3,(H2,27,33)(H2,29,30,37).

What are the key properties of 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea?

1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea has a molecular weight of 501.60 g/mol, XLogP of 2.00, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]prop-2-ynyl]-3-propan-2-ylurea is sourced from PubChem (CID 177249574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).