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

C27H25FIN5O3 — CID 71738498

IUPAC1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-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(-c3cccc(N4CCC4)c3)c12
InChIInChI=1S/C27H25FIN5O3/c1-15-23-22(24(31(2)25(15)35)30-21-10-7-16(29)13-20(21)28)26(36)34(17-8-9-17)27(37)33(23)19-6-3-5-18(14-19)32-11-4-12-32/h3,5-7,10,13-14,17,30H,4,8-9,11-12H2,1-2H3
InChIKeyQTFKWKHMQRDTEX-UHFFFAOYSA-N
MW613.43 g/mol
LogP4.19
Rot. Bonds5

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

1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 71738498) has the molecular formula C27H25FIN5O3 and a molecular weight of 613.43 g/mol. Its IUPAC name is 1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione
PubChem CID71738498
Molecular FormulaC27H25FIN5O3
Molecular Weight613.43 g/mol
Exact Mass613.10
IUPAC Name1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-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(-c3cccc(N4CCC4)c3)c12
InChIInChI=1S/C27H25FIN5O3/c1-15-23-22(24(31(2)25(15)35)30-21-10-7-16(29)13-20(21)28)26(36)34(17-8-9-17)27(37)33(23)19-6-3-5-18(14-19)32-11-4-12-32/h3,5-7,10,13-14,17,30H,4,8-9,11-12H2,1-2H3
InChIKeyQTFKWKHMQRDTEX-UHFFFAOYSA-N
XLogP4.19
TPSA81.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
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 1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione (CID 71738498) is 1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-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(-c3cccc(N4CCC4)c3)c12.
What is the InChIKey of 1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
The InChIKey is QTFKWKHMQRDTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FIN5O3/c1-15-23-22(24(31(2)25(15)35)30-21-10-7-16(29)13-20(21)28)26(36)34(17-8-9-17)27(37)33(23)19-6-3-5-18(14-19)32-11-4-12-32/h3,5-7,10,13-14,17,30H,4,8-9,11-12H2,1-2H3.
What are the key properties of 1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione?
1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 613.43 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azetidin-1-yl)phenyl]-3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethylpyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 71738498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).