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

C32H41F2N7O2 — CID 155793808

About 1-[(2R)-4-[7-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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 155793808) has the molecular formula C32H41F2N7O2 and a molecular weight of 593.72 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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: 155793808
• Molecular Formula: C32H41F2N7O2
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.33
• IUPAC Name: 1-[(2R)-4-[7-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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(OCC3(CN(C)C)CCCCC3)nc3c2CCN(c2cccc(F)c2F)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C32H41F2N7O2/c1-5-28(42)41-17-16-40(19-23(41)18-35-2)30-24-12-15-39(27-11-9-10-25(33)29(27)34)20-26(24)36-31(37-30)43-22-32(21-38(3)4)13-7-6-8-14-32/h5,9-11,23H,1,6-8,12-22H2,3-4H3/t23-/m0/s1
• InChIKey: YIPRDXJETOCTSL-QHCPKHFHSA-N
• XLogP: 4.33
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	4.33
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-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 155793808) is 1-[(2R)-4-[7-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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(OCC3(CN(C)C)CCCCC3)nc3c2CCN(c2cccc(F)c2F)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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 YIPRDXJETOCTSL-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H41F2N7O2/c1-5-28(42)41-17-16-40(19-23(41)18-35-2)30-24-12-15-39(27-11-9-10-25(33)29(27)34)20-26(24)36-31(37-30)43-22-32(21-38(3)4)13-7-6-8-14-32/h5,9-11,23H,1,6-8,12-22H2,3-4H3/t23-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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 593.72 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(2,3-difluorophenyl)-2-[[1-[(dimethylamino)methyl]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 155793808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).