6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C22H23FN4O2S — CID 151188622

IUPAC6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCc1nc2c(c(Nc3ccc(S(C)(=O)=O)cc3F)n1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C22H23FN4O2S/c1-15-24-20-10-11-27(13-16-6-4-3-5-7-16)14-18(20)22(25-15)26-21-9-8-17(12-19(21)23)30(2,28)29/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,25,26)
InChIKeyNFVMTDIDLKAGHC-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.63
Rot. Bonds5

About 6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 151188622) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID151188622
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCc1nc2c(c(Nc3ccc(S(C)(=O)=O)cc3F)n1)CN(Cc1ccccc1)CC2
InChIInChI=1S/C22H23FN4O2S/c1-15-24-20-10-11-27(13-16-6-4-3-5-7-16)14-18(20)22(25-15)26-21-9-8-17(12-19(21)23)30(2,28)29/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,25,26)
InChIKeyNFVMTDIDLKAGHC-UHFFFAOYSA-N
XLogP3.63
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 151188622) is 6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is Cc1nc2c(c(Nc3ccc(S(C)(=O)=O)cc3F)n1)CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is NFVMTDIDLKAGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-15-24-20-10-11-27(13-16-6-4-3-5-7-16)14-18(20)22(25-15)26-21-9-8-17(12-19(21)23)30(2,28)29/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,25,26).
What are the key properties of 6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 426.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-N-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 151188622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).