1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C35H42FN7O2 — CID 165174155

About 1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165174155) has the molecular formula C35H42FN7O2 and a molecular weight of 611.77 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-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-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165174155
• Molecular Formula: C35H42FN7O2
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.34
• IUPAC Name: 1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-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(OC[C@H](C)N(C)CC3(F)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C35H42FN7O2/c1-6-31(44)43-18-17-42(20-27(43)19-37-4)33-28-13-16-41(30-12-8-11-26-10-7-9-24(2)32(26)30)21-29(28)38-34(39-33)45-22-25(3)40(5)23-35(36)14-15-35/h6-12,25,27H,1,13-23H2,2-3,5H3/t25-,27-/m0/s1
• InChIKey: YFMAXBBOTRGUPY-BDYUSTAISA-N
• XLogP: 4.82
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	4.82
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-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-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-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165174155) is 1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-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-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-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-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-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(OC[C@H](C)N(C)CC3(F)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is YFMAXBBOTRGUPY-BDYUSTAISA-N. The full InChI is InChI=1S/C35H42FN7O2/c1-6-31(44)43-18-17-42(20-27(43)19-37-4)33-28-13-16-41(30-12-8-11-26-10-7-9-24(2)32(26)30)21-29(28)38-34(39-33)45-22-25(3)40(5)23-35(36)14-15-35/h6-12,25,27H,1,13-23H2,2-3,5H3/t25-,27-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-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 611.77 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[(2S)-2-[(1-fluorocyclopropyl)methyl-methylamino]propoxy]-7-(8-methylnaphthalen-1-yl)-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 165174155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).