2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C22H24N6O2S — CID 136681768

About 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136681768) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 136681768
• Molecular Formula: C22H24N6O2S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.17
• IUPAC Name: 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
• SMILES: O=C(c1cnccn1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1cccs1)C2
• InChI: InChI=1S/C22H24N6O2S/c29-21-16-6-10-27(13-15-4-3-11-31-15)14-18(16)25-20(26-21)19-5-1-2-9-28(19)22(30)17-12-23-7-8-24-17/h3-4,7-8,11-12,19H,1-2,5-6,9-10,13-14H2,(H,25,26,29)/t19-/m0/s1
• InChIKey: PPGZMNPLHIOMCT-IBGZPJMESA-N
• XLogP: 2.55
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136681768) is 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(c1cnccn1)N1CCCC[C@H]1c1nc2c(c(=O)[nH]1)CCN(Cc1cccs1)C2.

What is the InChIKey of 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

The InChIKey is PPGZMNPLHIOMCT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N6O2S/c29-21-16-6-10-27(13-15-4-3-11-31-15)14-18(16)25-20(26-21)19-5-1-2-9-28(19)22(30)17-12-23-7-8-24-17/h3-4,7-8,11-12,19H,1-2,5-6,9-10,13-14H2,(H,25,26,29)/t19-/m0/s1.

What are the key properties of 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?

2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 436.54 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(pyrazine-2-carbonyl)piperidin-2-yl]-7-(thiophen-2-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136681768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).