2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H26N4O3S — CID 136860991

About 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136860991) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136860991
• Molecular Formula: C22H26N4O3S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.17
• IUPAC Name: 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1ccc(C(=O)N2CCc3nc([C@H]4CCCN4C(=O)C4CCC4)[nH]c(=O)c3C2)s1
• InChI: InChI=1S/C22H26N4O3S/c1-13-7-8-18(30-13)22(29)25-11-9-16-15(12-25)20(27)24-19(23-16)17-6-3-10-26(17)21(28)14-4-2-5-14/h7-8,14,17H,2-6,9-12H2,1H3,(H,23,24,27)/t17-/m1/s1
• InChIKey: CTTNJLLOORLPDR-QGZVFWFLSA-N
• XLogP: 2.80
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136860991) is 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(C(=O)N2CCc3nc([C@H]4CCCN4C(=O)C4CCC4)[nH]c(=O)c3C2)s1.

What is the InChIKey of 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is CTTNJLLOORLPDR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-13-7-8-18(30-13)22(29)25-11-9-16-15(12-25)20(27)24-19(23-16)17-6-3-10-26(17)21(28)14-4-2-5-14/h7-8,14,17H,2-6,9-12H2,1H3,(H,23,24,27)/t17-/m1/s1.

What are the key properties of 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 426.54 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-6-(5-methylthiophene-2-carbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136860991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).