2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile

C32H37ClF3N9O2 — CID 163442695

About 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile (PubChem CID 163442695) has the molecular formula C32H37ClF3N9O2 and a molecular weight of 672.16 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 163442695
• Molecular Formula: C32H37ClF3N9O2
• Molecular Weight: 672.16 g/mol
• Exact Mass: 671.27
• IUPAC Name: 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile
• SMILES: CC(C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N)n1ccnc1
• InChI: InChI=1S/C32H37ClF3N9O2/c1-21(44-14-11-38-20-44)30(46)45-16-15-43(17-22(45)8-10-37)29-24-9-13-42(27-7-3-6-25(33)28(27)32(34,35)36)18-26(24)39-31(40-29)47-19-23-5-4-12-41(23)2/h3,6-7,11,14,20-23H,4-5,8-9,12-13,15-19H2,1-2H3/t21?,22-,23-/m0/s1
• InChIKey: AZWIBZOMFJLTPM-KXNJDZORSA-N
• XLogP: 4.57
• TPSA: 106.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.16
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile (CID 163442695) is 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile is CC(C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N)n1ccnc1.

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

The InChIKey is AZWIBZOMFJLTPM-KXNJDZORSA-N. The full InChI is InChI=1S/C32H37ClF3N9O2/c1-21(44-14-11-38-20-44)30(46)45-16-15-43(17-22(45)8-10-37)29-24-9-13-42(27-7-3-6-25(33)28(27)32(34,35)36)18-26(24)39-31(40-29)47-19-23-5-4-12-41(23)2/h3,6-7,11,14,20-23H,4-5,8-9,12-13,15-19H2,1-2H3/t21?,22-,23-/m0/s1.

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

2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile has a molecular weight of 672.16 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-imidazol-1-ylpropanoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163442695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).