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

C31H35F4N7O2 — CID 155344690

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

2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155344690) has the molecular formula C31H35F4N7O2 and a molecular weight of 613.66 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155344690
• Molecular Formula: C31H35F4N7O2
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.28
• IUPAC Name: 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OC3([C@@H]4CCCN4C)CC3)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H35F4N7O2/c1-3-26(43)42-17-16-41(18-20(42)9-13-36)28-21-10-15-40(24-7-4-6-22(32)27(24)31(33,34)35)19-23(21)37-29(38-28)44-30(11-12-30)25-8-5-14-39(25)2/h3-4,6-7,20,25H,1,5,8-12,14-19H2,2H3/t20-,25-/m0/s1
• InChIKey: JSNHJMXQLVFQKL-CPJSRVTESA-N
• XLogP: 4.32
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	4.32
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-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155344690) is 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-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-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC3([C@@H]4CCCN4C)CC3)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)C[C@@H]1CC#N.

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

The InChIKey is JSNHJMXQLVFQKL-CPJSRVTESA-N. The full InChI is InChI=1S/C31H35F4N7O2/c1-3-26(43)42-17-16-41(18-20(42)9-13-36)28-21-10-15-40(24-7-4-6-22(32)27(24)31(33,34)35)19-23(21)37-29(38-28)44-30(11-12-30)25-8-5-14-39(25)2/h3-4,6-7,20,25H,1,5,8-12,14-19H2,2H3/t20-,25-/m0/s1.

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

2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 613.66 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155344690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).