1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C21H26FN5O3S — CID 127251819

IUPAC1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCNc1nc(C2CCN(S(=O)(=O)c3ccc(C)c(F)c3)C2)nc2c1CN(C(C)=O)CC2
InChIInChI=1S/C21H26FN5O3S/c1-13-4-5-16(10-18(13)22)31(29,30)27-9-6-15(11-27)20-24-19-7-8-26(14(2)28)12-17(19)21(23-3)25-20/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,23,24,25)
InChIKeyUBHNRVNVRXWSLP-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.05
Rot. Bonds4

About 1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 127251819) has the molecular formula C21H26FN5O3S and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID127251819
Molecular FormulaC21H26FN5O3S
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC Name1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCNc1nc(C2CCN(S(=O)(=O)c3ccc(C)c(F)c3)C2)nc2c1CN(C(C)=O)CC2
InChIInChI=1S/C21H26FN5O3S/c1-13-4-5-16(10-18(13)22)31(29,30)27-9-6-15(11-27)20-24-19-7-8-26(14(2)28)12-17(19)21(23-3)25-20/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,23,24,25)
InChIKeyUBHNRVNVRXWSLP-UHFFFAOYSA-N
XLogP2.05
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 127251819) is 1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CNc1nc(C2CCN(S(=O)(=O)c3ccc(C)c(F)c3)C2)nc2c1CN(C(C)=O)CC2.
What is the InChIKey of 1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is UBHNRVNVRXWSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3S/c1-13-4-5-16(10-18(13)22)31(29,30)27-9-6-15(11-27)20-24-19-7-8-26(14(2)28)12-17(19)21(23-3)25-20/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 447.54 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 127251819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).