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

C31H37ClF3N7O2 — CID 155793974

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

2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155793974) has the molecular formula C31H37ClF3N7O2 and a molecular weight of 632.13 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-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-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155793974
• Molecular Formula: C31H37ClF3N7O2
• Molecular Weight: 632.13 g/mol
• Exact Mass: 631.26
• IUPAC Name: 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-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]3CC[C@@H](N(C)C)C3)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H37ClF3N7O2/c1-4-27(43)42-15-14-41(17-22(42)10-12-36)29-23-11-13-40(26-7-5-6-24(32)28(26)31(33,34)35)18-25(23)37-30(38-29)44-19-20-8-9-21(16-20)39(2)3/h4-7,20-22H,1,8-11,13-19H2,2-3H3/t20-,21+,22-/m0/s1
• InChIKey: ZREPBPPYQVCLIP-BDTNDASRSA-N
• XLogP: 4.94
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.13
LogP ≤ 5	4.94
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-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-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-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155793974) is 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-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-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-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-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-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]3CC[C@@H](N(C)C)C3)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N.

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

The InChIKey is ZREPBPPYQVCLIP-BDTNDASRSA-N. The full InChI is InChI=1S/C31H37ClF3N7O2/c1-4-27(43)42-15-14-41(17-22(42)10-12-36)29-23-11-13-40(26-7-5-6-24(32)28(26)31(33,34)35)18-25(23)37-30(38-29)44-19-20-8-9-21(16-20)39(2)3/h4-7,20-22H,1,8-11,13-19H2,2-3H3/t20-,21+,22-/m0/s1.

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

2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 632.13 g/mol, XLogP of 4.94, 8 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-chloro-2-(trifluoromethyl)phenyl]-2-[[(1S,3R)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155793974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).