4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one

C33H27FN6O2 — CID 86583043

IUPAC4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one
SMILESCNc1ncc2c(F)c(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1
InChIInChI=1S/C33H27FN6O2/c1-19-14-15-23(29(35)26(19)22-16-17-25-24(28(22)34)18-37-33(36-2)38-25)31(41)27-30(20-10-6-4-7-11-20)39(3)40(32(27)42)21-12-8-5-9-13-21/h4-18H,35H2,1-3H3,(H,36,37,38)
InChIKeyHBWCGZWIVPNFPT-UHFFFAOYSA-N
MW558.62 g/mol
LogP5.76
Rot. Bonds6

About 4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one

4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one (PubChem CID 86583043) has the molecular formula C33H27FN6O2 and a molecular weight of 558.62 g/mol. Its IUPAC name is 4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one
PubChem CID86583043
Molecular FormulaC33H27FN6O2
Molecular Weight558.62 g/mol
Exact Mass558.22
IUPAC Name4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one
SMILESCNc1ncc2c(F)c(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1
InChIInChI=1S/C33H27FN6O2/c1-19-14-15-23(29(35)26(19)22-16-17-25-24(28(22)34)18-37-33(36-2)38-25)31(41)27-30(20-10-6-4-7-11-20)39(3)40(32(27)42)21-12-8-5-9-13-21/h4-18H,35H2,1-3H3,(H,36,37,38)
InChIKeyHBWCGZWIVPNFPT-UHFFFAOYSA-N
XLogP5.76
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
The IUPAC name of 4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one (CID 86583043) is 4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for 4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
The canonical SMILES for 4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one is CNc1ncc2c(F)c(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1.
What is the InChIKey of 4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
The InChIKey is HBWCGZWIVPNFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6O2/c1-19-14-15-23(29(35)26(19)22-16-17-25-24(28(22)34)18-37-33(36-2)38-25)31(41)27-30(20-10-6-4-7-11-20)39(3)40(32(27)42)21-12-8-5-9-13-21/h4-18H,35H2,1-3H3,(H,36,37,38).
What are the key properties of 4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one?
4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one has a molecular weight of 558.62 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl]-1-methyl-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 86583043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).