3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione

C26H27FN6O3S — CID 162531552

IUPAC3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCCNSNc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)[nH]c(=O)c(C)c32)c1
InChIInChI=1S/C26H27FN6O3S/c1-4-28-37-31-16-6-5-7-18(13-16)32-22-15(3)24(34)30-23(29-20-11-8-14(2)12-19(20)27)21(22)25(35)33(26(32)36)17-9-10-17/h5-8,11-13,17,28,31H,4,9-10H2,1-3H3,(H2,29,30,34)
InChIKeySWKZCDGHNLBPQF-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.26
Rot. Bonds8

About 3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 162531552) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione
PubChem CID162531552
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCCNSNc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)[nH]c(=O)c(C)c32)c1
InChIInChI=1S/C26H27FN6O3S/c1-4-28-37-31-16-6-5-7-18(13-16)32-22-15(3)24(34)30-23(29-20-11-8-14(2)12-19(20)27)21(22)25(35)33(26(32)36)17-9-10-17/h5-8,11-13,17,28,31H,4,9-10H2,1-3H3,(H2,29,30,34)
InChIKeySWKZCDGHNLBPQF-UHFFFAOYSA-N
XLogP4.26
TPSA112.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione (CID 162531552) is 3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione is CCNSNc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(C)cc4F)[nH]c(=O)c(C)c32)c1.
What is the InChIKey of 3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione?
The InChIKey is SWKZCDGHNLBPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-4-28-37-31-16-6-5-7-18(13-16)32-22-15(3)24(34)30-23(29-20-11-8-14(2)12-19(20)27)21(22)25(35)33(26(32)36)17-9-10-17/h5-8,11-13,17,28,31H,4,9-10H2,1-3H3,(H2,29,30,34).
What are the key properties of 3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 522.61 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[3-(ethylaminosulfanylamino)phenyl]-5-(2-fluoro-4-methylanilino)-8-methyl-6H-pyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 162531552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).