2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H38F3N7O2 — CID 146478327

About 2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 146478327) has the molecular formula C31H38F3N7O2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 146478327
• Molecular Formula: C31H38F3N7O2
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.30
• IUPAC Name: 2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H](C)C3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CC1CC#N
• InChI: InChI=1S/C31H38F3N7O2/c1-4-28(42)41-17-16-40(18-22(41)11-13-35)29-23-12-15-39(27-9-6-5-8-24(27)31(32,33)34)19-25(23)36-30(37-29)43-20-21(2)26-10-7-14-38(26)3/h4-6,8-9,21-22,26H,1,7,10-12,14-20H2,2-3H3/t21-,22?,26?/m1/s1
• InChIKey: QGMFDDREGDEQAU-AGHUKTAOSA-N
• XLogP: 4.28
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 146478327) is 2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H](C)C3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is QGMFDDREGDEQAU-AGHUKTAOSA-N. The full InChI is InChI=1S/C31H38F3N7O2/c1-4-28(42)41-17-16-40(18-22(41)11-13-35)29-23-12-15-39(27-9-6-5-8-24(27)31(32,33)34)19-25(23)36-30(37-29)43-20-21(2)26-10-7-14-38(26)3/h4-6,8-9,21-22,26H,1,7,10-12,14-20H2,2-3H3/t21-,22?,26?/m1/s1.

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

2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 597.69 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2S)-2-(1-methylpyrrolidin-2-yl)propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 146478327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).