1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C33H38F2N6O3 — CID 170704389

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

1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170704389) has the molecular formula C33H38F2N6O3 and a molecular weight of 604.70 g/mol. Its IUPAC name is 1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170704389
• Molecular Formula: C33H38F2N6O3
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.30
• IUPAC Name: 1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4cc(O)cc(C)c4C4CC4)ncc23)C1
• InChI: InChI=1S/C33H38F2N6O3/c1-4-26(43)40-11-8-22(17-40)39(3)31-25-15-36-29(24-13-23(42)12-19(2)27(24)20-6-7-20)28(35)30(25)37-32(38-31)44-18-33-9-5-10-41(33)16-21(34)14-33/h4,12-13,15,20-22,42H,1,5-11,14,16-18H2,2-3H3
• InChIKey: OUBAJDGYLAUMOR-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 170704389) is 1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4cc(O)cc(C)c4C4CC4)ncc23)C1.

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

The InChIKey is OUBAJDGYLAUMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O3/c1-4-26(43)40-11-8-22(17-40)39(3)31-25-15-36-29(24-13-23(42)12-19(2)27(24)20-6-7-20)28(35)30(25)37-32(38-31)44-18-33-9-5-10-41(33)16-21(34)14-33/h4,12-13,15,20-22,42H,1,5-11,14,16-18H2,2-3H3.

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

1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 604.70 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170704389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).