N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide

C27H27BrFN5O4 — CID 143152721

IUPACN-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide
SMILESCCCC(=O)NC1C=CC=C(n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(Br)cc4F)cc(=O)n(C)c32)C1
InChIInChI=1S/C27H27BrFN5O4/c1-3-5-22(35)30-16-6-4-7-18(13-16)33-25-24(26(37)34(27(33)38)17-9-10-17)21(14-23(36)32(25)2)31-20-11-8-15(28)12-19(20)29/h4,6-8,11-12,14,16-17,31H,3,5,9-10,13H2,1-2H3,(H,30,35)
InChIKeyGHWXIKNKPDTIPF-UHFFFAOYSA-N
MW584.45 g/mol
LogP3.93
Rot. Bonds7

About N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide

N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide (PubChem CID 143152721) has the molecular formula C27H27BrFN5O4 and a molecular weight of 584.45 g/mol. Its IUPAC name is N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide.

Molecular Properties

Compound NameN-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide
PubChem CID143152721
Molecular FormulaC27H27BrFN5O4
Molecular Weight584.45 g/mol
Exact Mass583.12
IUPAC NameN-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide
SMILESCCCC(=O)NC1C=CC=C(n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(Br)cc4F)cc(=O)n(C)c32)C1
InChIInChI=1S/C27H27BrFN5O4/c1-3-5-22(35)30-16-6-4-7-18(13-16)33-25-24(26(37)34(27(33)38)17-9-10-17)21(14-23(36)32(25)2)31-20-11-8-15(28)12-19(20)29/h4,6-8,11-12,14,16-17,31H,3,5,9-10,13H2,1-2H3,(H,30,35)
InChIKeyGHWXIKNKPDTIPF-UHFFFAOYSA-N
XLogP3.93
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.45
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromo-2-fluorophenylamino)-N-(cyclopropylmethyl)-5-fluoro-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 11603973
N-(4-bromophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 13588546
Jtp-70902
CID 11527186
Deiodo Trametinib
CID 59717112
3-Cyclopropyl-5-(2-fluoro-4-iodoanilino)-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 59717418
5-(4-Bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-1-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 59717480
N-(4-bromophenyl)-4-(2-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2866645
N-(4-bromophenyl)-4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2867589
N-(4-bromo-2-fluorophenyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 56766076
4-(4-Bromo-2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25109866
2-(4-Bromo-2-fluoroanilino)-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 44468951
7-(4-bromo-2-fluoroanilino)-N-cyclopropyl-N-methoxy-6-methyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 44469083

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide?
The IUPAC name of N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide (CID 143152721) is N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide.
What is the SMILES notation for N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide?
The canonical SMILES for N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide is CCCC(=O)NC1C=CC=C(n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(Br)cc4F)cc(=O)n(C)c32)C1.
What is the InChIKey of N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide?
The InChIKey is GHWXIKNKPDTIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrFN5O4/c1-3-5-22(35)30-16-6-4-7-18(13-16)33-25-24(26(37)34(27(33)38)17-9-10-17)21(14-23(36)32(25)2)31-20-11-8-15(28)12-19(20)29/h4,6-8,11-12,14,16-17,31H,3,5,9-10,13H2,1-2H3,(H,30,35).
What are the key properties of N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide?
N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide has a molecular weight of 584.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-bromo-2-fluoroanilino)-3-cyclopropyl-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]cyclohexa-2,4-dien-1-yl]butanamide is sourced from PubChem (CID 143152721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).