4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide

C24H27FN6O3 — CID 87312704

IUPAC4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(C(=O)NC4CCCC4)cc3F)n2)c(=O)c1=O
InChIInChI=1S/C24H27FN6O3/c1-24(2,3)31-19-18(20(32)21(19)33)29-17-10-11-26-23(30-17)28-16-9-8-13(12-15(16)25)22(34)27-14-6-4-5-7-14/h8-12,14,31H,4-7H2,1-3H3,(H,27,34)(H2,26,28,29,30)
InChIKeyWNCIVVWTZJSKOR-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.58
Rot. Bonds7

About 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide

4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide (PubChem CID 87312704) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide
PubChem CID87312704
Molecular FormulaC24H27FN6O3
Molecular Weight466.52 g/mol
Exact Mass466.21
IUPAC Name4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(C(=O)NC4CCCC4)cc3F)n2)c(=O)c1=O
InChIInChI=1S/C24H27FN6O3/c1-24(2,3)31-19-18(20(32)21(19)33)29-17-10-11-26-23(30-17)28-16-9-8-13(12-15(16)25)22(34)27-14-6-4-5-7-14/h8-12,14,31H,4-7H2,1-3H3,(H,27,34)(H2,26,28,29,30)
InChIKeyWNCIVVWTZJSKOR-UHFFFAOYSA-N
XLogP3.58
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide 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

3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide
CID 87312400
N-cyclobutyl-3-methoxy-4-[[4-[(2-morpholin-4-yl-3,4-dioxocyclobuten-1-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 87312824
4-N-tert-butyl-2-N-(2,4-difluorophenyl)pyrimidine-2,4-diamine
CID 112899771
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 58154170
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 122187524
4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 70648280
4-[(4-ethoxypyrimidin-2-yl)amino]-3-fluorobenzoic acid
CID 115974105
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
2-(tert-butylamino)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249591
N-cyclohexyl-2-fluoropyridine-4-carboxamide
CID 59355741
tert-butyl (2S)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-5,7-diethyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluorobenzoyl]amino]piperidin-1-yl]butanoate
CID 66670531
3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312330

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide?
The IUPAC name of 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide (CID 87312704) is 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide.
What is the SMILES notation for 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide?
The canonical SMILES for 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide is CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(C(=O)NC4CCCC4)cc3F)n2)c(=O)c1=O.
What is the InChIKey of 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide?
The InChIKey is WNCIVVWTZJSKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-24(2,3)31-19-18(20(32)21(19)33)29-17-10-11-26-23(30-17)28-16-9-8-13(12-15(16)25)22(34)27-14-6-4-5-7-14/h8-12,14,31H,4-7H2,1-3H3,(H,27,34)(H2,26,28,29,30).
What are the key properties of 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide?
4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide has a molecular weight of 466.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide is sourced from PubChem (CID 87312704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).