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

C31H37F4N7O2 — CID 165174029

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

1-[(2R)-4-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165174029) has the molecular formula C31H37F4N7O2 and a molecular weight of 615.68 g/mol. Its IUPAC name is 1-[(2R)-4-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-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-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165174029
• Molecular Formula: C31H37F4N7O2
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.29
• IUPAC Name: 1-[(2R)-4-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-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(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C31H37F4N7O2/c1-6-26(43)41-13-12-40(16-21(41)15-36-3)28-22-14-20(2)42(25-9-7-8-23(32)27(25)31(33,34)35)17-24(22)37-29(38-28)44-19-30(10-11-30)18-39(4)5/h6-9,20-21H,1,10-19H2,2,4-5H3/t20-,21-/m0/s1
• InChIKey: RWVZTIGHTQWILG-SFTDATJTSA-N
• XLogP: 4.43
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	4.43
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-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-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-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165174029) is 1-[(2R)-4-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-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-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-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-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-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(OCC3(CN(C)C)CC3)nc3c2C[C@H](C)N(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)C=C.

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

The InChIKey is RWVZTIGHTQWILG-SFTDATJTSA-N. The full InChI is InChI=1S/C31H37F4N7O2/c1-6-26(43)41-13-12-40(16-21(41)15-36-3)28-22-14-20(2)42(25-9-7-8-23(32)27(25)31(33,34)35)17-24(22)37-29(38-28)44-19-30(10-11-30)18-39(4)5/h6-9,20-21H,1,10-19H2,2,4-5H3/t20-,21-/m0/s1.

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

1-[(2R)-4-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-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 615.68 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(6S)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-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 165174029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).