2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione

C27H26FN5O2 — CID 90053200

IUPAC2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
SMILESCCCN(C)c1nc(Nc2cccc(F)c2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H26FN5O2/c1-3-15-32(2)24-19(18-29-27(31-24)30-21-12-9-11-20(28)17-21)10-5-4-8-16-33-25(34)22-13-6-7-14-23(22)26(33)35/h6-7,9,11-14,17-18H,3-4,8,15-16H2,1-2H3,(H,29,30,31)
InChIKeyKWJMSWWJJQYCJX-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.63
Rot. Bonds8

About 2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione

2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione (PubChem CID 90053200) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
PubChem CID90053200
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
SMILESCCCN(C)c1nc(Nc2cccc(F)c2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H26FN5O2/c1-3-15-32(2)24-19(18-29-27(31-24)30-21-12-9-11-20(28)17-21)10-5-4-8-16-33-25(34)22-13-6-7-14-23(22)26(33)35/h6-7,9,11-14,17-18H,3-4,8,15-16H2,1-2H3,(H,29,30,31)
InChIKeyKWJMSWWJJQYCJX-UHFFFAOYSA-N
XLogP4.63
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-chloro-5-iodo-N-methyl-N-propylpyrimidin-4-amine;2-[5-[2-chloro-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione;2,4-dichloro-5-iodopyrimidine;methyl 4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-[methyl(propyl)amino]pyrimidin-2-yl]amino]benzoate;molecular hydrogen
CID 159003656
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
2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90052313
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
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine
CID 90052649
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 90052152
(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
(E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide
CID 156766422
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-N-(3-fluorophenyl)acetamide
CID 9250562
N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide
CID 90053447
2-[2-[3-[2-(3-fluoroanilino)-4-phenylmethoxypyrimidin-5-yl]-1,2-oxazol-5-yl]ethyl]isoindole-1,3-dione
CID 90052376

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione (CID 90053200) is 2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione is CCCN(C)c1nc(Nc2cccc(F)c2)ncc1C#CCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
The InChIKey is KWJMSWWJJQYCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-3-15-32(2)24-19(18-29-27(31-24)30-21-12-9-11-20(28)17-21)10-5-4-8-16-33-25(34)22-13-6-7-14-23(22)26(33)35/h6-7,9,11-14,17-18H,3-4,8,15-16H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?
2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione has a molecular weight of 471.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-fluoroanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 90053200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).