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

C20H24ClN5O3S — CID 92622936

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

1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92622936) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 92622936
• Molecular Formula: C20H24ClN5O3S
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.13
• IUPAC Name: 1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CCN(S(=O)(=O)c1ccccc1Cl)C2
• InChI: InChI=1S/C20H24ClN5O3S/c1-13(27)26-10-5-7-17(26)20-23-16-12-25(11-9-14(16)19(22-2)24-20)30(28,29)18-8-4-3-6-15(18)21/h3-4,6,8,17H,5,7,9-12H2,1-2H3,(H,22,23,24)/t17-/m0/s1
• InChIKey: WDOMZBKSGSMBCM-KRWDZBQOSA-N
• XLogP: 2.60
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 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) is 1-[(2S)-2-[7-(2-chlorophenyl)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-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-[7-(2-chlorophenyl)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)c1ccccc1Cl)C2.

What is the InChIKey of 1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is WDOMZBKSGSMBCM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c1-13(27)26-10-5-7-17(26)20-23-16-12-25(11-9-14(16)19(22-2)24-20)30(28,29)18-8-4-3-6-15(18)21/h3-4,6,8,17H,5,7,9-12H2,1-2H3,(H,22,23,24)/t17-/m0/s1.

What are the key properties of 1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 449.96 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[7-(2-chlorophenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92622936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).