3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione

C24H23FIN7O5S — CID 166080871

IUPAC3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCNS(=O)(=O)Nc1cncc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C24H23FIN7O5S/c1-12-20-19(21(31(3)22(12)34)29-18-7-4-13(26)8-17(18)25)23(35)33(15-5-6-15)24(36)32(20)16-9-14(10-28-11-16)30-39(37,38)27-2/h4,7-11,15,27,29-30H,5-6H2,1-3H3
InChIKeyNWIATHDUEMTRJC-UHFFFAOYSA-N
MW667.46 g/mol
LogP2.25
Rot. Bonds7

About 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 166080871) has the molecular formula C24H23FIN7O5S and a molecular weight of 667.46 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
PubChem CID166080871
Molecular FormulaC24H23FIN7O5S
Molecular Weight667.46 g/mol
Exact Mass667.05
IUPAC Name3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCNS(=O)(=O)Nc1cncc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1
InChIInChI=1S/C24H23FIN7O5S/c1-12-20-19(21(31(3)22(12)34)29-18-7-4-13(26)8-17(18)25)23(35)33(15-5-6-15)24(36)32(20)16-9-14(10-28-11-16)30-39(37,38)27-2/h4,7-11,15,27,29-30H,5-6H2,1-3H3
InChIKeyNWIATHDUEMTRJC-UHFFFAOYSA-N
XLogP2.25
TPSA149.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.46
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione (CID 166080871) is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione is CNS(=O)(=O)Nc1cncc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1.
What is the InChIKey of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione?
The InChIKey is NWIATHDUEMTRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FIN7O5S/c1-12-20-19(21(31(3)22(12)34)29-18-7-4-13(26)8-17(18)25)23(35)33(15-5-6-15)24(36)32(20)16-9-14(10-28-11-16)30-39(37,38)27-2/h4,7-11,15,27,29-30H,5-6H2,1-3H3.
What are the key properties of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 667.46 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-[5-(methylsulfamoylamino)-3-pyridinyl]pyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 166080871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).