3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

C25H20FIN6O3 — CID 59717503

IUPAC3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccc4cn[nH]c4c3)c12
InChIInChI=1S/C25H20FIN6O3/c1-12-21-20(22(31(2)23(12)34)29-18-8-4-14(27)9-17(18)26)24(35)33(15-6-7-15)25(36)32(21)16-5-3-13-11-28-30-19(13)10-16/h3-5,8-11,15,29H,6-7H2,1-2H3,(H,28,30)
InChIKeyDAJOJZBNHPBWHT-UHFFFAOYSA-N
MW598.38 g/mol
LogP3.86
Rot. Bonds4

About 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 59717503) has the molecular formula C25H20FIN6O3 and a molecular weight of 598.38 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
PubChem CID59717503
Molecular FormulaC25H20FIN6O3
Molecular Weight598.38 g/mol
Exact Mass598.06
IUPAC Name3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccc4cn[nH]c4c3)c12
InChIInChI=1S/C25H20FIN6O3/c1-12-21-20(22(31(2)23(12)34)29-18-8-4-14(27)9-17(18)26)24(35)33(15-6-7-15)25(36)32(21)16-5-3-13-11-28-30-19(13)10-16/h3-5,8-11,15,29H,6-7H2,1-2H3,(H,28,30)
InChIKeyDAJOJZBNHPBWHT-UHFFFAOYSA-N
XLogP3.86
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (CID 59717503) is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is Cc1c(=O)n(C)c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(=O)n(-c3ccc4cn[nH]c4c3)c12.
What is the InChIKey of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The InChIKey is DAJOJZBNHPBWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FIN6O3/c1-12-21-20(22(31(2)23(12)34)29-18-8-4-14(27)9-17(18)26)24(35)33(15-6-7-15)25(36)32(21)16-5-3-13-11-28-30-19(13)10-16/h3-5,8-11,15,29H,6-7H2,1-2H3,(H,28,30).
What are the key properties of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 598.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-1-(1H-indazol-6-yl)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 59717503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).