(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide

C24H31FN6O — CID 90052351

IUPAC(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCCNC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C24H31FN6O/c1-2-13-27-22-18(17-29-24(31-22)30-20-11-8-10-19(25)16-20)9-4-3-6-15-28-23(32)21-12-5-7-14-26-21/h8,10-11,16-17,21,26H,2-3,5-7,12-15H2,1H3,(H,28,32)(H2,27,29,30,31)/t21-/m0/s1
InChIKeyLHJVFYSMXNYZRV-NRFANRHFSA-N
MW438.55 g/mol
LogP3.57
Rot. Bonds9

About (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide

(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide (PubChem CID 90052351) has the molecular formula C24H31FN6O and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
PubChem CID90052351
Molecular FormulaC24H31FN6O
Molecular Weight438.55 g/mol
Exact Mass438.25
IUPAC Name(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
SMILESCCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCCNC(=O)[C@@H]1CCCCN1
InChIInChI=1S/C24H31FN6O/c1-2-13-27-22-18(17-29-24(31-22)30-20-11-8-10-19(25)16-20)9-4-3-6-15-28-23(32)21-12-5-7-14-26-21/h8,10-11,16-17,21,26H,2-3,5-7,12-15H2,1H3,(H,28,32)(H2,27,29,30,31)/t21-/m0/s1
InChIKeyLHJVFYSMXNYZRV-NRFANRHFSA-N
XLogP3.57
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide 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

N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053411
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide
CID 90053405
N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 163546706
(2R)-N-[(1S,3R)-3-[2-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]-2-methylbutanamide
CID 157206973
(E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide
CID 156766422
(2S)-N-[3-[[5-bromo-4-(propylamino)pyrimidin-2-yl]amino]phenyl]pyrrolidine-2-carboxamide
CID 173212562
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine
CID 90052649
N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide
CID 90053447
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
CID 90052124
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 90052152
4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
CID 90052269

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide (CID 90052351) is (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide is CCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCCNC(=O)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide?
The InChIKey is LHJVFYSMXNYZRV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31FN6O/c1-2-13-27-22-18(17-29-24(31-22)30-20-11-8-10-19(25)16-20)9-4-3-6-15-28-23(32)21-12-5-7-14-26-21/h8,10-11,16-17,21,26H,2-3,5-7,12-15H2,1H3,(H,28,32)(H2,27,29,30,31)/t21-/m0/s1.
What are the key properties of (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide?
(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.57, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide is sourced from PubChem (CID 90052351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).