1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C32H39ClF3N7O2 — CID 155794193

About 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 155794193) has the molecular formula C32H39ClF3N7O2 and a molecular weight of 646.16 g/mol. Its IUPAC name is 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155794193
• Molecular Formula: C32H39ClF3N7O2
• Molecular Weight: 646.16 g/mol
• Exact Mass: 645.28
• IUPAC Name: 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC3CCCC(N(C)C)C3)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C32H39ClF3N7O2/c1-5-28(44)43-15-14-42(18-23(43)17-37-2)30-24-12-13-41(27-11-7-10-25(33)29(27)32(34,35)36)19-26(24)38-31(39-30)45-20-21-8-6-9-22(16-21)40(3)4/h5,7,10-11,21-23H,1,6,8-9,12-20H2,3-4H3/t21?,22?,23-/m0/s1
• InChIKey: VALQTCKSFKPHGJ-VNXZQDSDSA-N
• XLogP: 5.33
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.16
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 155794193) is 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC3CCCC(N(C)C)C3)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VALQTCKSFKPHGJ-VNXZQDSDSA-N. The full InChI is InChI=1S/C32H39ClF3N7O2/c1-5-28(44)43-15-14-42(18-23(43)17-37-2)30-24-12-13-41(27-11-7-10-25(33)29(27)32(34,35)36)19-26(24)38-31(39-30)45-20-21-8-6-9-22(16-21)40(3)4/h5,7,10-11,21-23H,1,6,8-9,12-20H2,3-4H3/t21?,22?,23-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 646.16 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[3-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155794193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).