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

C34H40F2N8O2 — CID 165173661

About 1-[(2R)-4-[2-[(2S)-2-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173661) has the molecular formula C34H40F2N8O2 and a molecular weight of 630.74 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[(2S)-2-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173661
• Molecular Formula: C34H40F2N8O2
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.32
• IUPAC Name: 1-[(2R)-4-[2-[(2S)-2-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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)C3CC(F)(F)C3)nc3c2CCN(c2cncc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C34H40F2N8O2/c1-6-30(45)44-13-12-43(19-26(44)17-37-4)32-27-10-11-42(29-18-38-16-24-9-7-8-22(2)31(24)29)20-28(27)39-33(40-32)46-21-23(3)41(5)25-14-34(35,36)15-25/h6-9,16,18,23,25-26H,1,10-15,17,19-21H2,2-3,5H3/t23-,26-/m0/s1
• InChIKey: LYCBPIFKEPKIAN-OZXSUGGESA-N
• XLogP: 4.52
• TPSA: 82.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173661) is 1-[(2R)-4-[2-[(2S)-2-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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)C3CC(F)(F)C3)nc3c2CCN(c2cncc4cccc(C)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[(2S)-2-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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 LYCBPIFKEPKIAN-OZXSUGGESA-N. The full InChI is InChI=1S/C34H40F2N8O2/c1-6-30(45)44-13-12-43(19-26(44)17-37-4)32-27-10-11-42(29-18-38-16-24-9-7-8-22(2)31(24)29)20-28(27)39-33(40-32)46-21-23(3)41(5)25-14-34(35,36)15-25/h6-9,16,18,23,25-26H,1,10-15,17,19-21H2,2-3,5H3/t23-,26-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[(2S)-2-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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 630.74 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[(2S)-2-[(3,3-difluorocyclobutyl)-methylamino]propoxy]-7-(5-methylisoquinolin-4-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 165173661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).