(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate

C25H24FN7O3S — CID 134693840

IUPAC(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate
SMILESCn1ccc(Nc2nccc(N(C(=O)OCc3ccc(F)cc3)c3cccc(NC(=O)CCS)c3)n2)n1
InChIInChI=1S/C25H24FN7O3S/c1-32-13-10-21(31-32)29-24-27-12-9-22(30-24)33(25(35)36-16-17-5-7-18(26)8-6-17)20-4-2-3-19(15-20)28-23(34)11-14-37/h2-10,12-13,15,37H,11,14,16H2,1H3,(H,28,34)(H,27,29,30,31)
InChIKeyZPZAOWLUYZLKBU-UHFFFAOYSA-N
MW521.58 g/mol
LogP4.83
Rot. Bonds9

About (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate

(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate (PubChem CID 134693840) has the molecular formula C25H24FN7O3S and a molecular weight of 521.58 g/mol. Its IUPAC name is (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate
PubChem CID134693840
Molecular FormulaC25H24FN7O3S
Molecular Weight521.58 g/mol
Exact Mass521.16
IUPAC Name(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate
SMILESCn1ccc(Nc2nccc(N(C(=O)OCc3ccc(F)cc3)c3cccc(NC(=O)CCS)c3)n2)n1
InChIInChI=1S/C25H24FN7O3S/c1-32-13-10-21(31-32)29-24-27-12-9-22(30-24)33(25(35)36-16-17-5-7-18(26)8-6-17)20-4-2-3-19(15-20)28-23(34)11-14-37/h2-10,12-13,15,37H,11,14,16H2,1H3,(H,28,34)(H,27,29,30,31)
InChIKeyZPZAOWLUYZLKBU-UHFFFAOYSA-N
XLogP4.83
TPSA114.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate 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

[(1R)-1-(4-fluorophenyl)ethyl] N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(prop-2-enoylamino)phenyl]carbamate
CID 126496603
2-[(4-fluorophenyl)methoxy]-N-(1-methylpyrazol-3-yl)benzamide
CID 24627289
N-[3-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 87040595
N-[3-[[4-[(4-fluorophenyl)methylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112891467
N-(1-methylpyrazol-3-yl)pyrimidin-2-amine
CID 112723681
(2,6-dimethylphenyl) N-[2-(4-carbamoylanilino)pyrimidin-4-yl]-N-(3-phenylphenyl)carbamate
CID 69064925
3-(3-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-phenylurea
CID 69210046
N-[3-[ethyl(methyl)amino]phenyl]butanamide
CID 91181927
4-chloro-N-(1-methylpyrazol-3-yl)pyrimidin-2-amine
CID 146569746
N-[3-[(4-fluorophenyl)methoxy]phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 51119178
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 46598990
2-(3-acetamidoanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-4-carboxamide
CID 109305715

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate?
The IUPAC name of (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate (CID 134693840) is (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate.
What is the SMILES notation for (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate?
The canonical SMILES for (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate is Cn1ccc(Nc2nccc(N(C(=O)OCc3ccc(F)cc3)c3cccc(NC(=O)CCS)c3)n2)n1.
What is the InChIKey of (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate?
The InChIKey is ZPZAOWLUYZLKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3S/c1-32-13-10-21(31-32)29-24-27-12-9-22(30-24)33(25(35)36-16-17-5-7-18(26)8-6-17)20-4-2-3-19(15-20)28-23(34)11-14-37/h2-10,12-13,15,37H,11,14,16H2,1H3,(H,28,34)(H,27,29,30,31).
What are the key properties of (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate?
(4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate has a molecular weight of 521.58 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl N-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-N-[3-(3-sulfanylpropanoylamino)phenyl]carbamate is sourced from PubChem (CID 134693840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).