2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C25H33F3N6O — CID 138638350

About 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 138638350) has the molecular formula C25H33F3N6O and a molecular weight of 490.57 g/mol. Its IUPAC name is 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 138638350
• Molecular Formula: C25H33F3N6O
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.27
• IUPAC Name: 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: Cc1cccc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCNCC3)C2)c1C(F)(F)F
• InChI: InChI=1S/C25H33F3N6O/c1-17-5-3-7-21(22(17)25(26,27)28)34-12-8-19-20(15-34)30-24(35-16-18-6-4-11-32(18)2)31-23(19)33-13-9-29-10-14-33/h3,5,7,18,29H,4,6,8-16H2,1-2H3/t18-/m0/s1
• InChIKey: AJJFVIXMHXFEHN-SFHVURJKSA-N
• XLogP: 3.25
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 138638350) is 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is Cc1cccc(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCNCC3)C2)c1C(F)(F)F.

What is the InChIKey of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is AJJFVIXMHXFEHN-SFHVURJKSA-N. The full InChI is InChI=1S/C25H33F3N6O/c1-17-5-3-7-21(22(17)25(26,27)28)34-12-8-19-20(15-34)30-24(35-16-18-6-4-11-32(18)2)31-23(19)33-13-9-29-10-14-33/h3,5,7,18,29H,4,6,8-16H2,1-2H3/t18-/m0/s1.

What are the key properties of 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 490.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-4-piperazin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 138638350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).