N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide

C26H25N9O2S — CID 170628614

About N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 170628614) has the molecular formula C26H25N9O2S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 170628614
• Molecular Formula: C26H25N9O2S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide
• SMILES: Cc1ncsc1C(=O)NCC#Cc1nccc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1
• InChI: InChI=1S/C26H25N9O2S/c1-17-24(38-16-30-17)26(37)29-9-4-7-22-28-10-8-23(31-22)35-13-11-34(12-14-35)20-15-19(32-33-25(20)27)18-5-2-3-6-21(18)36/h2-3,5-6,8,10,15-16,36H,9,11-14H2,1H3,(H2,27,33)(H,29,37)
• InChIKey: ZBIQFBJIJZHQPZ-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	2.09
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-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 170628614) is N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NCC#Cc1nccc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)n1.

What is the InChIKey of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is ZBIQFBJIJZHQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O2S/c1-17-24(38-16-30-17)26(37)29-9-4-7-22-28-10-8-23(31-22)35-13-11-34(12-14-35)20-15-19(32-33-25(20)27)18-5-2-3-6-21(18)36/h2-3,5-6,8,10,15-16,36H,9,11-14H2,1H3,(H2,27,33)(H,29,37).

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

N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 170628614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).