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

C31H38F3N7O2 — CID 155793928

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

2-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155793928) has the molecular formula C31H38F3N7O2 and a molecular weight of 597.69 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-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-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155793928
• Molecular Formula: C31H38F3N7O2
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.30
• IUPAC Name: 2-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-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(OC3CCC(N(C)C)C3)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H38F3N7O2/c1-5-27(42)41-16-15-40(18-22(41)11-13-35)29-24-12-14-39(26-8-6-7-20(2)28(26)31(32,33)34)19-25(24)36-30(37-29)43-23-10-9-21(17-23)38(3)4/h5-8,21-23H,1,9-12,14-19H2,2-4H3/t21?,22-,23?/m0/s1
• InChIKey: NRXWSLVPASCTFM-KOENEWCDSA-N
• XLogP: 4.34
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	4.34
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-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-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-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155793928) is 2-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-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-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-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-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-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(OC3CCC(N(C)C)C3)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N.

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

The InChIKey is NRXWSLVPASCTFM-KOENEWCDSA-N. The full InChI is InChI=1S/C31H38F3N7O2/c1-5-27(42)41-16-15-40(18-22(41)11-13-35)29-24-12-14-39(26-8-6-7-20(2)28(26)31(32,33)34)19-25(24)36-30(37-29)43-23-10-9-21(17-23)38(3)4/h5-8,21-23H,1,9-12,14-19H2,2-4H3/t21?,22-,23?/m0/s1.

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

2-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-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 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[3-(dimethylamino)cyclopentyl]oxy-7-[3-methyl-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 155793928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).