7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C21H22FN5O2S — CID 57493320

IUPAC7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCCS(=O)(=O)N1CCc2c(ncnc2Nc2ccc(C)c(-c3ccc(F)cn3)c2)C1
InChIInChI=1S/C21H22FN5O2S/c1-3-30(28,29)27-9-8-17-20(12-27)24-13-25-21(17)26-16-6-4-14(2)18(10-16)19-7-5-15(22)11-23-19/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,24,25,26)
InChIKeyUMYVPMKTEOHORR-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.44
Rot. Bonds5

About 7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 57493320) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is 7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID57493320
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Name7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCCS(=O)(=O)N1CCc2c(ncnc2Nc2ccc(C)c(-c3ccc(F)cn3)c2)C1
InChIInChI=1S/C21H22FN5O2S/c1-3-30(28,29)27-9-8-17-20(12-27)24-13-25-21(17)26-16-6-4-14(2)18(10-16)19-7-5-15(22)11-23-19/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,24,25,26)
InChIKeyUMYVPMKTEOHORR-UHFFFAOYSA-N
XLogP3.44
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 57493320) is 7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CCS(=O)(=O)N1CCc2c(ncnc2Nc2ccc(C)c(-c3ccc(F)cn3)c2)C1.
What is the InChIKey of 7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is UMYVPMKTEOHORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-3-30(28,29)27-9-8-17-20(12-27)24-13-25-21(17)26-16-6-4-14(2)18(10-16)19-7-5-15(22)11-23-19/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,24,25,26).
What are the key properties of 7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 427.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 57493320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).