N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide

C26H26FN7O2 — CID 59461266

About N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59461266) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide
• PubChem CID: 59461266
• Molecular Formula: C26H26FN7O2
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.21
• IUPAC Name: N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide
• SMILES: C=C1COc2ccc(C(C)Nc3c4ncnc(C(=O)NCc5ccc(F)c(C)c5)c4nn3C)cc2N1
• InChI: InChI=1S/C26H26FN7O2/c1-14-9-17(5-7-19(14)27)11-28-26(35)24-22-23(29-13-30-24)25(34(4)33-22)32-16(3)18-6-8-21-20(10-18)31-15(2)12-36-21/h5-10,13,16,31-32H,2,11-12H2,1,3-4H3,(H,28,35)
• InChIKey: NHBRMLNGIRBPSA-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59461266) is N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide is C=C1COc2ccc(C(C)Nc3c4ncnc(C(=O)NCc5ccc(F)c(C)c5)c4nn3C)cc2N1.

What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?

The InChIKey is NHBRMLNGIRBPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-14-9-17(5-7-19(14)27)11-28-26(35)24-22-23(29-13-30-24)25(34(4)33-22)32-16(3)18-6-8-21-20(10-18)31-15(2)12-36-21/h5-10,13,16,31-32H,2,11-12H2,1,3-4H3,(H,28,35).

What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide?

N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[1-(3-methylidene-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59461266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).