1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C34H37F2N7O2 — CID 171412759

About 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171412759) has the molecular formula C34H37F2N7O2 and a molecular weight of 613.71 g/mol. Its IUPAC name is 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171412759
• Molecular Formula: C34H37F2N7O2
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.30
• IUPAC Name: 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5c4CCCC5)ncc23)CCN1C(=O)C=C
• InChI: InChI=1S/C34H37F2N7O2/c1-3-28(44)43-17-16-41(20-22(43)18-37-2)32-26-19-38-30(25-10-11-27(35)24-9-5-4-8-23(24)25)29(36)31(26)39-33(40-32)45-21-34-12-6-14-42(34)15-7-13-34/h3,10-11,19,22H,1,4-9,12-18,20-21H2/t22-/m0/s1
• InChIKey: UQWLQSSTPUMDDA-QFIPXVFZSA-N
• XLogP: 4.98
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	4.98
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-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171412759) is 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5c4CCCC5)ncc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is UQWLQSSTPUMDDA-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H37F2N7O2/c1-3-28(44)43-17-16-41(20-22(43)18-37-2)32-26-19-38-30(25-10-11-27(35)24-9-5-4-8-23(24)25)29(36)31(26)39-33(40-32)45-21-34-12-6-14-42(34)15-7-13-34/h3,10-11,19,22H,1,4-9,12-18,20-21H2/t22-/m0/s1.

What are the key properties of 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 613.71 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[8-fluoro-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171412759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).