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

C23H25N5O2S — CID 136763439

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

6-[(3-methylthiophen-2-yl)methyl]-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136763439) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 6-[(3-methylthiophen-2-yl)methyl]-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(3-methylthiophen-2-yl)methyl]-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136763439
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: 6-[(3-methylthiophen-2-yl)methyl]-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1ccsc1CN1CCc2nc([C@@H]3CCCN3C(=O)c3cccnc3)[nH]c(=O)c2C1
• InChI: InChI=1S/C23H25N5O2S/c1-15-7-11-31-20(15)14-27-10-6-18-17(13-27)22(29)26-21(25-18)19-5-3-9-28(19)23(30)16-4-2-8-24-12-16/h2,4,7-8,11-12,19H,3,5-6,9-10,13-14H2,1H3,(H,25,26,29)/t19-/m0/s1
• InChIKey: ZVHPIGVNPCHYON-IBGZPJMESA-N
• XLogP: 3.07
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(3-methylthiophen-2-yl)methyl]-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136763439) is 6-[(3-methylthiophen-2-yl)methyl]-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-[(3-methylthiophen-2-yl)methyl]-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccsc1CN1CCc2nc([C@@H]3CCCN3C(=O)c3cccnc3)[nH]c(=O)c2C1.

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

The InChIKey is ZVHPIGVNPCHYON-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-7-11-31-20(15)14-27-10-6-18-17(13-27)22(29)26-21(25-18)19-5-3-9-28(19)23(30)16-4-2-8-24-12-16/h2,4,7-8,11-12,19H,3,5-6,9-10,13-14H2,1H3,(H,25,26,29)/t19-/m0/s1.

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

6-[(3-methylthiophen-2-yl)methyl]-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 435.55 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-methylthiophen-2-yl)methyl]-2-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136763439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).