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

C46H46N12O2 — CID 158718491

IUPAC4-[[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
SMILESCCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN.CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H24N6O2.C19H22N6/c1-2-15-29-24-20(18-30-27(32-24)31-21-13-11-19(17-28)12-14-21)8-4-3-7-16-33-25(34)22-9-5-6-10-23(22)26(33)35;1-2-12-22-18-16(6-4-3-5-11-20)14-23-19(25-18)24-17-9-7-15(13-21)8-10-17/h5-6,9-14,18H,2-3,7,15-16H2,1H3,(H2,29,30,31,32);7-10,14H,2-3,5,11-12,20H2,1H3,(H2,22,23,24,25)
InChIKeyIJPRMPBAQUKFDB-UHFFFAOYSA-N
MW798.96 g/mol
LogP7.35
Rot. Bonds15

About 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

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 (PubChem CID 158718491) has the molecular formula C46H46N12O2 and a molecular weight of 798.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID158718491
Molecular FormulaC46H46N12O2
Molecular Weight798.96 g/mol
Exact Mass798.39
IUPAC Name4-[[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
SMILESCCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN.CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H24N6O2.C19H22N6/c1-2-15-29-24-20(18-30-27(32-24)31-21-13-11-19(17-28)12-14-21)8-4-3-7-16-33-25(34)22-9-5-6-10-23(22)26(33)35;1-2-12-22-18-16(6-4-3-5-11-20)14-23-19(25-18)24-17-9-7-15(13-21)8-10-17/h5-6,9-14,18H,2-3,7,15-16H2,1H3,(H2,29,30,31,32);7-10,14H,2-3,5,11-12,20H2,1H3,(H2,22,23,24,25)
InChIKeyIJPRMPBAQUKFDB-UHFFFAOYSA-N
XLogP7.35
TPSA210.66 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.96
LogP ≤ 57.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 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

4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile
CID 90052772
2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90052909
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
2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90052313
N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]pyrrolidine-2-carboxamide
CID 90053411
tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate
CID 153188837
(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
tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate
CID 90053092
2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90053200
4-[[4-amino-5-(5-chloropent-1-ynyl)pyrimidin-2-yl]amino]benzonitrile
CID 134527293
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine
CID 90052649

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN.CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 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?
The InChIKey is IJPRMPBAQUKFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2.C19H22N6/c1-2-15-29-24-20(18-30-27(32-24)31-21-13-11-19(17-28)12-14-21)8-4-3-7-16-33-25(34)22-9-5-6-10-23(22)26(33)35;1-2-12-22-18-16(6-4-3-5-11-20)14-23-19(25-18)24-17-9-7-15(13-21)8-10-17/h5-6,9-14,18H,2-3,7,15-16H2,1H3,(H2,29,30,31,32);7-10,14H,2-3,5,11-12,20H2,1H3,(H2,22,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 798.96 g/mol, XLogP of 7.35, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158718491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).