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

C21H27N5O4S — CID 127251951

IUPAC1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCNc1nc(C2CCN(S(=O)(=O)c3ccccc3OC)C2)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C21H27N5O4S/c1-14(27)25-10-9-16-17(13-25)23-20(24-21(16)22-2)15-8-11-26(12-15)31(28,29)19-7-5-4-6-18(19)30-3/h4-7,15H,8-13H2,1-3H3,(H,22,23,24)
InChIKeyLOGNOONXDDXELC-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.61
Rot. Bonds5

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

1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 127251951) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID127251951
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCNc1nc(C2CCN(S(=O)(=O)c3ccccc3OC)C2)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C21H27N5O4S/c1-14(27)25-10-9-16-17(13-25)23-20(24-21(16)22-2)15-8-11-26(12-15)31(28,29)19-7-5-4-6-18(19)30-3/h4-7,15H,8-13H2,1-3H3,(H,22,23,24)
InChIKeyLOGNOONXDDXELC-UHFFFAOYSA-N
XLogP1.61
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 127251951) is 1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CNc1nc(C2CCN(S(=O)(=O)c3ccccc3OC)C2)nc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is LOGNOONXDDXELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-14(27)25-10-9-16-17(13-25)23-20(24-21(16)22-2)15-8-11-26(12-15)31(28,29)19-7-5-4-6-18(19)30-3/h4-7,15H,8-13H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 445.55 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 127251951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).