2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C25H26FN5O2 — CID 136681884

About 2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136681884) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 136681884
• Molecular Formula: C25H26FN5O2
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.21
• IUPAC Name: 2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C(Cc1ccccc1F)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2
• InChI: InChI=1S/C25H26FN5O2/c26-20-7-2-1-6-18(20)13-23(32)31-11-4-8-22(31)24-28-21-9-12-30(16-19(21)25(33)29-24)15-17-5-3-10-27-14-17/h1-3,5-7,10,14,22H,4,8-9,11-13,15-16H2,(H,28,29,33)/t22-/m0/s1
• InChIKey: KXBQCMVTLAAZKK-QFIPXVFZSA-N
• XLogP: 2.77
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136681884) is 2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(Cc1ccccc1F)N1CCC[C@H]1c1nc2c(c(=O)[nH]1)CN(Cc1cccnc1)CC2.

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

The InChIKey is KXBQCMVTLAAZKK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26FN5O2/c26-20-7-2-1-6-18(20)13-23(32)31-11-4-8-22(31)24-28-21-9-12-30(16-19(21)25(33)29-24)15-17-5-3-10-27-14-17/h1-3,5-7,10,14,22H,4,8-9,11-13,15-16H2,(H,28,29,33)/t22-/m0/s1.

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

2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 447.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[2-(2-fluorophenyl)acetyl]pyrrolidin-2-yl]-6-(pyridin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136681884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).