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

C26H27N7O — CID 145232326

IUPAC(2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1ccccc1
InChIInChI=1S/C26H27N7O/c1-19(28-2)25(34)29-16-8-4-5-9-21-18-30-26(32-23-14-12-20(17-27)13-15-23)33-24(21)31-22-10-6-3-7-11-22/h3,6-7,10-15,18-19,28H,4,8,16H2,1-2H3,(H,29,34)(H2,30,31,32,33)/t19-/m0/s1
InChIKeyFPOKLGMOPBJBLE-IBGZPJMESA-N
MW453.55 g/mol
LogP3.69
Rot. Bonds9

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

(2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide (PubChem CID 145232326) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is (2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
PubChem CID145232326
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name(2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1ccccc1
InChIInChI=1S/C26H27N7O/c1-19(28-2)25(34)29-16-8-4-5-9-21-18-30-26(32-23-14-12-20(17-27)13-15-23)33-24(21)31-22-10-6-3-7-11-22/h3,6-7,10-15,18-19,28H,4,8,16H2,1-2H3,(H,29,34)(H2,30,31,32,33)/t19-/m0/s1
InChIKeyFPOKLGMOPBJBLE-IBGZPJMESA-N
XLogP3.69
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.69
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-[4-anilino-2-(4-cyanoanilino)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-[2-(4-cyanoanilino)-4-methyl-6-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide
CID 90052897
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
(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
N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053411
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
(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
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
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
(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 90051776
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-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide (CID 145232326) is (2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1ccccc1.
What is the InChIKey of (2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide?
The InChIKey is FPOKLGMOPBJBLE-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N7O/c1-19(28-2)25(34)29-16-8-4-5-9-21-18-30-26(32-23-14-12-20(17-27)13-15-23)33-24(21)31-22-10-6-3-7-11-22/h3,6-7,10-15,18-19,28H,4,8,16H2,1-2H3,(H,29,34)(H2,30,31,32,33)/t19-/m0/s1.
What are the key properties of (2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide?
(2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide has a molecular weight of 453.55 g/mol, XLogP of 3.69, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[4-anilino-2-(4-cyanoanilino)pyrimidin-5-yl]pent-4-ynyl]-2-(methylamino)propanamide is sourced from PubChem (CID 145232326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).