4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile

C27H23FN6O2 — CID 90052772

IUPAC4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile
SMILESCCCNc1nc(Nc2ccc(C#N)c(F)c2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H23FN6O2/c1-2-13-30-24-19(17-31-27(33-24)32-20-12-11-18(16-29)23(28)15-20)8-4-3-7-14-34-25(35)21-9-5-6-10-22(21)26(34)36/h5-6,9-12,15,17H,2-3,7,13-14H2,1H3,(H2,30,31,32,33)
InChIKeyJHKSGWWZTZETJS-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.48
Rot. Bonds8

About 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile

4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile (PubChem CID 90052772) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile
PubChem CID90052772
Molecular FormulaC27H23FN6O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC Name4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile
SMILESCCCNc1nc(Nc2ccc(C#N)c(F)c2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H23FN6O2/c1-2-13-30-24-19(17-31-27(33-24)32-20-12-11-18(16-29)23(28)15-20)8-4-3-7-14-34-25(35)21-9-5-6-10-22(21)26(34)36/h5-6,9-12,15,17H,2-3,7,13-14H2,1H3,(H2,30,31,32,33)
InChIKeyJHKSGWWZTZETJS-UHFFFAOYSA-N
XLogP4.48
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile 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-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
2-[5-[2-[(2-methoxy-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90052909
2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90052313
2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90053200
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
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine
CID 90052649
4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
CID 90052269
tert-butyl (2S)-2-[5-[2-[(3-fluoro-1-methylindazol-6-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylcarbamoyl]pyrrolidine-1-carboxylate
CID 90052976
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 90052152
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile?
The IUPAC name of 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile (CID 90052772) is 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile is CCCNc1nc(Nc2ccc(C#N)c(F)c2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile?
The InChIKey is JHKSGWWZTZETJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2/c1-2-13-30-24-19(17-31-27(33-24)32-20-12-11-18(16-29)23(28)15-20)8-4-3-7-14-34-25(35)21-9-5-6-10-22(21)26(34)36/h5-6,9-12,15,17H,2-3,7,13-14H2,1H3,(H2,30,31,32,33).
What are the key properties of 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile?
4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile has a molecular weight of 482.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 90052772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).