1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C22H29N5O3S — CID 92622985

IUPAC1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCNc1nc([C@H]2CCCN2C(C)=O)nc2c1CCN(S(=O)(=O)c1ccc(C)c(C)c1)C2
InChIInChI=1S/C22H29N5O3S/c1-14-7-8-17(12-15(14)2)31(29,30)26-11-9-18-19(13-26)24-22(25-21(18)23-4)20-6-5-10-27(20)16(3)28/h7-8,12,20H,5-6,9-11,13H2,1-4H3,(H,23,24,25)/t20-/m1/s1
InChIKeyZOCNWIBXXWOBAQ-HXUWFJFHSA-N
MW443.57 g/mol
LogP2.57
Rot. Bonds4

About 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92622985) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID92622985
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCNc1nc([C@H]2CCCN2C(C)=O)nc2c1CCN(S(=O)(=O)c1ccc(C)c(C)c1)C2
InChIInChI=1S/C22H29N5O3S/c1-14-7-8-17(12-15(14)2)31(29,30)26-11-9-18-19(13-26)24-22(25-21(18)23-4)20-6-5-10-27(20)16(3)28/h7-8,12,20H,5-6,9-11,13H2,1-4H3,(H,23,24,25)/t20-/m1/s1
InChIKeyZOCNWIBXXWOBAQ-HXUWFJFHSA-N
XLogP2.57
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622936
7-(3-fluoro-4-methylphenyl)sulfonyl-N-methyl-2-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 110265937
1-[(2S)-2-[4-(methylamino)-7-[(2-methylphenyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92622932
2-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]-N,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 127251864
1-[2-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110082221
1-[(2S)-2-[6-(2-hydroxyethyl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 124962527
1-[2-[6-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 110262541
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 92622929
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
2-(2,3-dimethylphenoxy)-2-methyl-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92622983
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 92622931
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92623055

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 92622985) is 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CCN(S(=O)(=O)c1ccc(C)c(C)c1)C2.
What is the InChIKey of 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZOCNWIBXXWOBAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-14-7-8-17(12-15(14)2)31(29,30)26-11-9-18-19(13-26)24-22(25-21(18)23-4)20-6-5-10-27(20)16(3)28/h7-8,12,20H,5-6,9-11,13H2,1-4H3,(H,23,24,25)/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 443.57 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[7-(3,4-dimethylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92622985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).