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

C31H31ClF2N6O4 — CID 149023726

About 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,4-dioxan-2-ylmethoxy)-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-(1,4-dioxan-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 149023726) has the molecular formula C31H31ClF2N6O4 and a molecular weight of 625.08 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,4-dioxan-2-ylmethoxy)-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-(1,4-dioxan-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 149023726
• Molecular Formula: C31H31ClF2N6O4
• Molecular Weight: 625.08 g/mol
• Exact Mass: 624.21
• IUPAC Name: 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,4-dioxan-2-ylmethoxy)-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(OCC3COCCO3)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C31H31ClF2N6O4/c1-19(33)30(41)40-11-10-39(15-21(40)14-35-2)29-23-8-9-38(26-5-3-4-20-6-7-24(34)28(32)27(20)26)16-25(23)36-31(37-29)44-18-22-17-42-12-13-43-22/h3-7,21-22H,1,8-18H2/t21-,22?/m0/s1
• InChIKey: QDYUMFAWNHAOAI-HMTLIYDFSA-N
• XLogP: 4.20
• TPSA: 84.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.08
LogP ≤ 5	4.20
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-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,4-dioxan-2-ylmethoxy)-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-(1,4-dioxan-2-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 149023726) is 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,4-dioxan-2-ylmethoxy)-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-(1,4-dioxan-2-ylmethoxy)-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-(1,4-dioxan-2-ylmethoxy)-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(OCC3COCCO3)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-(1,4-dioxan-2-ylmethoxy)-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 QDYUMFAWNHAOAI-HMTLIYDFSA-N. The full InChI is InChI=1S/C31H31ClF2N6O4/c1-19(33)30(41)40-11-10-39(15-21(40)14-35-2)29-23-8-9-38(26-5-3-4-20-6-7-24(34)28(32)27(20)26)16-25(23)36-31(37-29)44-18-22-17-42-12-13-43-22/h3-7,21-22H,1,8-18H2/t21-,22?/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,4-dioxan-2-ylmethoxy)-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-(1,4-dioxan-2-ylmethoxy)-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 625.08 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,4-dioxan-2-ylmethoxy)-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 149023726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).