1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C34H38ClF2N7O2 — CID 153427958

About 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 153427958) has the molecular formula C34H38ClF2N7O2 and a molecular weight of 650.17 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 153427958
• Molecular Formula: C34H38ClF2N7O2
• Molecular Weight: 650.17 g/mol
• Exact Mass: 649.27
• IUPAC Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC3CCCN(C(C)C)C3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H38ClF2N7O2/c1-21(2)41-13-6-8-25(19-41)46-34-39-28-20-42(29-9-5-7-23-10-11-27(37)31(35)30(23)29)14-12-26(28)32(40-34)43-15-16-44(33(45)22(3)36)24(18-43)17-38-4/h5,7,9-11,21,24-25H,3,6,8,12-20H2,1-2H3/t24-,25?/m0/s1
• InChIKey: GJQQLRYZBUJAFG-SKCDSABHSA-N
• XLogP: 5.66
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.17
LogP ≤ 5	5.66
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-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 153427958) is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC3CCCN(C(C)C)C3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is GJQQLRYZBUJAFG-SKCDSABHSA-N. The full InChI is InChI=1S/C34H38ClF2N7O2/c1-21(2)41-13-6-8-25(19-41)46-34-39-28-20-42(29-9-5-7-23-10-11-27(37)31(35)30(23)29)14-12-26(28)32(40-34)43-15-16-44(33(45)22(3)36)24(18-43)17-38-4/h5,7,9-11,21,24-25H,3,6,8,12-20H2,1-2H3/t24-,25?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 650.17 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1-propan-2-ylpiperidin-3-yl)oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 153427958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).