1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide

C28H27N9O5 — CID 134392247

About 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide

1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide (PubChem CID 134392247) has the molecular formula C28H27N9O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide
• PubChem CID: 134392247
• Molecular Formula: C28H27N9O5
• Molecular Weight: 569.58 g/mol
• Exact Mass: 569.21
• IUPAC Name: 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4nn(-c5cnc(N)nc5)cc4OCC4CNC4)nc3)c2cc1OC
• InChI: InChI=1S/C28H27N9O5/c1-39-22-7-19-20(8-23(22)40-2)31-6-5-21(19)42-18-3-4-25(32-13-18)35-27(38)26-24(41-15-16-9-30-10-16)14-37(36-26)17-11-33-28(29)34-12-17/h3-8,11-14,16,30H,9-10,15H2,1-2H3,(H2,29,33,34)(H,32,35,38)
• InChIKey: KULWBAYUOHGUCT-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 173.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.58
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide?

The IUPAC name of 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide (CID 134392247) is 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4nn(-c5cnc(N)nc5)cc4OCC4CNC4)nc3)c2cc1OC.

What is the InChIKey of 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide?

The InChIKey is KULWBAYUOHGUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O5/c1-39-22-7-19-20(8-23(22)40-2)31-6-5-21(19)42-18-3-4-25(32-13-18)35-27(38)26-24(41-15-16-9-30-10-16)14-37(36-26)17-11-33-28(29)34-12-17/h3-8,11-14,16,30H,9-10,15H2,1-2H3,(H2,29,33,34)(H,32,35,38).

What are the key properties of 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide?

1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide has a molecular weight of 569.58 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminopyrimidin-5-yl)-4-(azetidin-3-ylmethoxy)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]pyrazole-3-carboxamide is sourced from PubChem (CID 134392247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).