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

C27H26N8O5 — CID 134392240

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

1-(2-aminopyrimidin-5-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-propan-2-yloxypyrazole-3-carboxamide (PubChem CID 134392240) has the molecular formula C27H26N8O5 and a molecular weight of 542.56 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-5-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-propan-2-yloxypyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2-aminopyrimidin-5-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-propan-2-yloxypyrazole-3-carboxamide
• PubChem CID: 134392240
• Molecular Formula: C27H26N8O5
• Molecular Weight: 542.56 g/mol
• Exact Mass: 542.20
• IUPAC Name: 1-(2-aminopyrimidin-5-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-propan-2-yloxypyrazole-3-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4nn(-c5cnc(N)nc5)cc4OC(C)C)nc3)c2cc1OC
• InChI: InChI=1S/C27H26N8O5/c1-15(2)39-23-14-35(16-11-31-27(28)32-12-16)34-25(23)26(36)33-24-6-5-17(13-30-24)40-20-7-8-29-19-10-22(38-4)21(37-3)9-18(19)20/h5-15H,1-4H3,(H2,28,31,32)(H,30,33,36)
• InChIKey: CLZRCLSWRSEQMI-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 161.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-(2-aminopyrimidin-5-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-propan-2-yloxypyrazole-3-carboxamide (CID 134392240) is 1-(2-aminopyrimidin-5-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-propan-2-yloxypyrazole-3-carboxamide.

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

The canonical SMILES for 1-(2-aminopyrimidin-5-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-propan-2-yloxypyrazole-3-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4nn(-c5cnc(N)nc5)cc4OC(C)C)nc3)c2cc1OC.

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

The InChIKey is CLZRCLSWRSEQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O5/c1-15(2)39-23-14-35(16-11-31-27(28)32-12-16)34-25(23)26(36)33-24-6-5-17(13-30-24)40-20-7-8-29-19-10-22(38-4)21(37-3)9-18(19)20/h5-15H,1-4H3,(H2,28,31,32)(H,30,33,36).

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

1-(2-aminopyrimidin-5-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-propan-2-yloxypyrazole-3-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-aminopyrimidin-5-yl)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-propan-2-yloxypyrazole-3-carboxamide is sourced from PubChem (CID 134392240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).