1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C33H40FN7O2 — CID 170704336

About 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170704336) has the molecular formula C33H40FN7O2 and a molecular weight of 585.73 g/mol. Its IUPAC name is 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170704336
• Molecular Formula: C33H40FN7O2
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.32
• IUPAC Name: 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3C[C@H](C)C4)nc3c(F)c(/C(=N/C)c4ccccc4C)ncc23)C1
• InChI: InChI=1S/C33H40FN7O2/c1-6-26(42)40-15-12-23(19-40)39(5)31-25-17-36-30(29(35-4)24-11-8-7-10-22(24)3)27(34)28(25)37-32(38-31)43-20-33-13-9-14-41(33)18-21(2)16-33/h6-8,10-11,17,21,23H,1,9,12-16,18-20H2,2-5H3/b35-29+/t21-,23?,33?/m1/s1
• InChIKey: NVMQIPVTKDXRKW-GCTDKSCTSA-N
• XLogP: 4.42
• TPSA: 87.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 170704336) is 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3C[C@H](C)C4)nc3c(F)c(/C(=N/C)c4ccccc4C)ncc23)C1.

What is the InChIKey of 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is NVMQIPVTKDXRKW-GCTDKSCTSA-N. The full InChI is InChI=1S/C33H40FN7O2/c1-6-26(42)40-15-12-23(19-40)39(5)31-25-17-36-30(29(35-4)24-11-8-7-10-22(24)3)27(34)28(25)37-32(38-31)43-20-33-13-9-14-41(33)18-21(2)16-33/h6-8,10-11,17,21,23H,1,9,12-16,18-20H2,2-5H3/b35-29+/t21-,23?,33?/m1/s1.

What are the key properties of 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 585.73 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[N-methyl-C-(2-methylphenyl)carbonimidoyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170704336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).