(2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide

C24H31N7O — CID 90052897

IUPAC(2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
SMILESCCCNc1nc(Nc2ccc(C#N)cc2)nc(C)c1C#CCCCNC(=O)[C@H](C)NC
InChIInChI=1S/C24H31N7O/c1-5-14-27-22-21(9-7-6-8-15-28-23(32)18(3)26-4)17(2)29-24(31-22)30-20-12-10-19(16-25)11-13-20/h10-13,18,26H,5-6,8,14-15H2,1-4H3,(H,28,32)(H2,27,29,30,31)/t18-/m0/s1
InChIKeyCKOOXMPDNXLHTO-SFHVURJKSA-N
MW433.56 g/mol
LogP3.08
Rot. Bonds10

About (2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide

(2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide (PubChem CID 90052897) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is (2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
PubChem CID90052897
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name(2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
SMILESCCCNc1nc(Nc2ccc(C#N)cc2)nc(C)c1C#CCCCNC(=O)[C@H](C)NC
InChIInChI=1S/C24H31N7O/c1-5-14-27-22-21(9-7-6-8-15-28-23(32)18(3)26-4)17(2)29-24(31-22)30-20-12-10-19(16-25)11-13-20/h10-13,18,26H,5-6,8,14-15H2,1-4H3,(H,28,32)(H2,27,29,30,31)/t18-/m0/s1
InChIKeyCKOOXMPDNXLHTO-SFHVURJKSA-N
XLogP3.08
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide 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

(2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
CID 145232326
(2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide
CID 122500035
(2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
CID 90052936
N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053411
tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate
CID 90053092
(E)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide
CID 90052360
(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 90053499
4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;tert-butyl N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hydrate;dihydrochloride
CID 159687507
N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoroanilino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 123327666
4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
CID 90052269
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 158718491

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide (CID 90052897) is (2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide is CCCNc1nc(Nc2ccc(C#N)cc2)nc(C)c1C#CCCCNC(=O)[C@H](C)NC.
What is the InChIKey of (2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide?
The InChIKey is CKOOXMPDNXLHTO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N7O/c1-5-14-27-22-21(9-7-6-8-15-28-23(32)18(3)26-4)17(2)29-24(31-22)30-20-12-10-19(16-25)11-13-20/h10-13,18,26H,5-6,8,14-15H2,1-4H3,(H,28,32)(H2,27,29,30,31)/t18-/m0/s1.
What are the key properties of (2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide?
(2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide has a molecular weight of 433.56 g/mol, XLogP of 3.08, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide is sourced from PubChem (CID 90052897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).