N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide

C30H29N7O2 — CID 169231946

About N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide

N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 169231946) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 169231946
• Molecular Formula: C30H29N7O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: Cn1cc(-c2ncnc3cc(C#CCN4CCOCC4)c(NC(=O)C45CC(C4)C5)nc23)c(-c2ccccc2)n1
• InChI: InChI=1S/C30H29N7O2/c1-36-18-23(25(35-36)21-6-3-2-4-7-21)26-27-24(31-19-32-26)14-22(8-5-9-37-10-12-39-13-11-37)28(33-27)34-29(38)30-15-20(16-30)17-30/h2-4,6-7,14,18-20H,9-13,15-17H2,1H3,(H,33,34,38)
• InChIKey: TYLQFRPMHXGEKX-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide (CID 169231946) is N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide is Cn1cc(-c2ncnc3cc(C#CCN4CCOCC4)c(NC(=O)C45CC(C4)C5)nc23)c(-c2ccccc2)n1.

What is the InChIKey of N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is TYLQFRPMHXGEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-36-18-23(25(35-36)21-6-3-2-4-7-21)26-27-24(31-19-32-26)14-22(8-5-9-37-10-12-39-13-11-37)28(33-27)34-29(38)30-15-20(16-30)17-30/h2-4,6-7,14,18-20H,9-13,15-17H2,1H3,(H,33,34,38).

What are the key properties of N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide?

N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(3-morpholin-4-ylprop-1-ynyl)pyrido[3,2-d]pyrimidin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 169231946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).