N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide

C24H29N7O — CID 90053411

IUPACN-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
SMILESCCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)C1CCCN1
InChIInChI=1S/C24H29N7O/c1-2-13-27-22-19(7-4-3-5-14-28-23(32)21-8-6-15-26-21)17-29-24(31-22)30-20-11-9-18(16-25)10-12-20/h9-12,17,21,26H,2-3,5-6,8,13-15H2,1H3,(H,28,32)(H2,27,29,30,31)
InChIKeyIRWYERFNYXYIQQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.91
Rot. Bonds9

About N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide

N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide (PubChem CID 90053411) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
PubChem CID90053411
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC NameN-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
SMILESCCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)C1CCCN1
InChIInChI=1S/C24H29N7O/c1-2-13-27-22-19(7-4-3-5-14-28-23(32)21-8-6-15-26-21)17-29-24(31-22)30-20-11-9-18(16-25)10-12-20/h9-12,17,21,26H,2-3,5-6,8,13-15H2,1H3,(H,28,32)(H2,27,29,30,31)
InChIKeyIRWYERFNYXYIQQ-UHFFFAOYSA-N
XLogP2.91
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.91
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 N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-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

(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
CID 90052351
N-[5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 163546706
(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
tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate
CID 90053092
tert-butyl (2S)-2-[5-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90052858
(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
4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
CID 90052269
tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate
CID 153188837
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
(2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
CID 145232326
N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(cyclopropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 123660643
(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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide (CID 90053411) is N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide is CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)C1CCCN1.
What is the InChIKey of N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
The InChIKey is IRWYERFNYXYIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O/c1-2-13-27-22-19(7-4-3-5-14-28-23(32)21-8-6-15-26-21)17-29-24(31-22)30-20-11-9-18(16-25)10-12-20/h9-12,17,21,26H,2-3,5-6,8,13-15H2,1H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide?
N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90053411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).