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

C22H21N5O3S — CID 136682222

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

2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136682222) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136682222
• Molecular Formula: C22H21N5O3S
• Molecular Weight: 435.51 g/mol
• Exact Mass: 435.14
• IUPAC Name: 2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=C(c1cccs1)N1CCc2c(nc([C@H]3CCCN3C(=O)c3ccccn3)[nH]c2=O)C1
• InChI: InChI=1S/C22H21N5O3S/c28-20-14-8-11-26(22(30)18-7-4-12-31-18)13-16(14)24-19(25-20)17-6-3-10-27(17)21(29)15-5-1-2-9-23-15/h1-2,4-5,7,9,12,17H,3,6,8,10-11,13H2,(H,24,25,28)/t17-/m1/s1
• InChIKey: AYLGRXAPZXESHX-QGZVFWFLSA-N
• XLogP: 2.40
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.51
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136682222) is 2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(c1cccs1)N1CCc2c(nc([C@H]3CCCN3C(=O)c3ccccn3)[nH]c2=O)C1.

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

The InChIKey is AYLGRXAPZXESHX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N5O3S/c28-20-14-8-11-26(22(30)18-7-4-12-31-18)13-16(14)24-19(25-20)17-6-3-10-27(17)21(29)15-5-1-2-9-23-15/h1-2,4-5,7,9,12,17H,3,6,8,10-11,13H2,(H,24,25,28)/t17-/m1/s1.

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

2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 435.51 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-(pyridine-2-carbonyl)pyrrolidin-2-yl]-7-(thiophene-2-carbonyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136682222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).