N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide

C34H28FN9O4 — CID 174314051

About N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide

N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide (PubChem CID 174314051) has the molecular formula C34H28FN9O4 and a molecular weight of 645.66 g/mol. Its IUPAC name is N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide
• PubChem CID: 174314051
• Molecular Formula: C34H28FN9O4
• Molecular Weight: 645.66 g/mol
• Exact Mass: 645.22
• IUPAC Name: N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide
• SMILES: CNc1nc(Oc2ccc(NC(=O)c3cn(C)n(-c4ccc(F)cc4)c3=O)cc2)c2c(-c3cccc(N)c3)c(-c3cnn(C)c3)oc2n1
• InChI: InChI=1S/C34H28FN9O4/c1-37-34-40-31(28-27(19-5-4-6-22(36)15-19)29(48-32(28)41-34)20-16-38-42(2)17-20)47-25-13-9-23(10-14-25)39-30(45)26-18-43(3)44(33(26)46)24-11-7-21(35)8-12-24/h4-18H,36H2,1-3H3,(H,39,45)(H,37,40,41)
• InChIKey: WLKOXUDJQXMJJO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide?

The IUPAC name of N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide (CID 174314051) is N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide.

What is the SMILES notation for N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide?

The canonical SMILES for N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide is CNc1nc(Oc2ccc(NC(=O)c3cn(C)n(-c4ccc(F)cc4)c3=O)cc2)c2c(-c3cccc(N)c3)c(-c3cnn(C)c3)oc2n1.

What is the InChIKey of N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide?

The InChIKey is WLKOXUDJQXMJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN9O4/c1-37-34-40-31(28-27(19-5-4-6-22(36)15-19)29(48-32(28)41-34)20-16-38-42(2)17-20)47-25-13-9-23(10-14-25)39-30(45)26-18-43(3)44(33(26)46)24-11-7-21(35)8-12-24/h4-18H,36H2,1-3H3,(H,39,45)(H,37,40,41).

What are the key properties of N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide?

N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide has a molecular weight of 645.66 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(3-aminophenyl)-2-(methylamino)-6-(1-methylpyrazol-4-yl)furo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-1-methyl-3-oxopyrazole-4-carboxamide is sourced from PubChem (CID 174314051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).