1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C21H26N4O2S — CID 92580905

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

1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 92580905) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 92580905
• Molecular Formula: C21H26N4O2S
• Molecular Weight: 398.53 g/mol
• Exact Mass: 398.18
• IUPAC Name: 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)N1CCc2nc([C@H]3CCCN3C(=O)c3csc(C(C)C)c3)ncc2C1
• InChI: InChI=1S/C21H26N4O2S/c1-13(2)19-9-15(12-28-19)21(27)25-7-4-5-18(25)20-22-10-16-11-24(14(3)26)8-6-17(16)23-20/h9-10,12-13,18H,4-8,11H2,1-3H3/t18-/m1/s1
• InChIKey: IWLPLDZCWXSNFQ-GOSISDBHSA-N
• XLogP: 3.54
• TPSA: 66.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 92580905) is 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc([C@H]3CCCN3C(=O)c3csc(C(C)C)c3)ncc2C1.

What is the InChIKey of 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is IWLPLDZCWXSNFQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-13(2)19-9-15(12-28-19)21(27)25-7-4-5-18(25)20-22-10-16-11-24(14(3)26)8-6-17(16)23-20/h9-10,12-13,18H,4-8,11H2,1-3H3/t18-/m1/s1.

What are the key properties of 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?

1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 398.53 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2R)-1-(5-propan-2-ylthiophene-3-carbonyl)pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 92580905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).