6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

C21H20ClFN4O4S — CID 50787284

IUPAC6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C3)cc(OC)c1
InChIInChI=1S/C21H20ClFN4O4S/c1-30-15-7-14(8-16(9-15)31-2)25-21-24-11-13-12-27(6-5-20(13)26-21)32(28,29)17-3-4-19(23)18(22)10-17/h3-4,7-11H,5-6,12H2,1-2H3,(H,24,25,26)
InChIKeyCENLXEKPNOTXHM-UHFFFAOYSA-N
MW478.93 g/mol
LogP3.78
Rot. Bonds6

About 6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine

6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 50787284) has the molecular formula C21H20ClFN4O4S and a molecular weight of 478.93 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
PubChem CID50787284
Molecular FormulaC21H20ClFN4O4S
Molecular Weight478.93 g/mol
Exact Mass478.09
IUPAC Name6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc3c(n2)CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C3)cc(OC)c1
InChIInChI=1S/C21H20ClFN4O4S/c1-30-15-7-14(8-16(9-15)31-2)25-21-24-11-13-12-27(6-5-20(13)26-21)32(28,29)17-3-4-19(23)18(22)10-17/h3-4,7-11H,5-6,12H2,1-2H3,(H,24,25,26)
InChIKeyCENLXEKPNOTXHM-UHFFFAOYSA-N
XLogP3.78
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine (CID 50787284) is 6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is COc1cc(Nc2ncc3c(n2)CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)C3)cc(OC)c1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is CENLXEKPNOTXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4S/c1-30-15-7-14(8-16(9-15)31-2)25-21-24-11-13-12-27(6-5-20(13)26-21)32(28,29)17-3-4-19(23)18(22)10-17/h3-4,7-11H,5-6,12H2,1-2H3,(H,24,25,26).
What are the key properties of 6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine?
6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 478.93 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)sulfonyl-N-(3,5-dimethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 50787284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).