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

C22H23N5O2S — CID 136681562

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

6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136681562) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136681562
• Molecular Formula: C22H23N5O2S
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.16
• IUPAC Name: 6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C(c1cccs1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2
• InChI: InChI=1S/C22H23N5O2S/c28-21-16-14-26(13-15-4-1-8-23-12-15)10-7-17(16)24-20(25-21)18-5-2-9-27(18)22(29)19-6-3-11-30-19/h1,3-4,6,8,11-12,18H,2,5,7,9-10,13-14H2,(H,24,25,28)/t18-/m1/s1
• InChIKey: SZEHELIMRYZZIR-GOSISDBHSA-N
• XLogP: 2.76
• TPSA: 82.19 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	421.53
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136681562) is 6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(c1cccs1)N1CCC[C@@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2.

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

The InChIKey is SZEHELIMRYZZIR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N5O2S/c28-21-16-14-26(13-15-4-1-8-23-12-15)10-7-17(16)24-20(25-21)18-5-2-9-27(18)22(29)19-6-3-11-30-19/h1,3-4,6,8,11-12,18H,2,5,7,9-10,13-14H2,(H,24,25,28)/t18-/m1/s1.

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

6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 421.53 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(pyridin-3-ylmethyl)-2-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136681562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).