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

C33H39FN6O3 — CID 170704104

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

1-[3-[[7-(2-cyclopropyl-5-hydroxy-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170704104) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is 1-[3-[[7-(2-cyclopropyl-5-hydroxy-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170704104
• Molecular Formula: C33H39FN6O3
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.31
• IUPAC Name: 1-[3-[[7-(2-cyclopropyl-5-hydroxy-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)c(C)cc4C4CC4)ncc23)C1
• InChI: InChI=1S/C33H39FN6O3/c1-4-27(42)39-14-9-22(18-39)38(3)31-25-17-35-29(24-16-26(41)20(2)15-23(24)21-7-8-21)28(34)30(25)36-32(37-31)43-19-33-10-5-12-40(33)13-6-11-33/h4,15-17,21-22,41H,1,5-14,18-19H2,2-3H3
• InChIKey: BKFMPULEYTXSSL-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	4.95
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-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 170704104) is 1-[3-[[7-(2-cyclopropyl-5-hydroxy-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)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-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)c(C)cc4C4CC4)ncc23)C1.

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

The InChIKey is BKFMPULEYTXSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O3/c1-4-27(42)39-14-9-22(18-39)38(3)31-25-17-35-29(24-16-26(41)20(2)15-23(24)21-7-8-21)28(34)30(25)36-32(37-31)43-19-33-10-5-12-40(33)13-6-11-33/h4,15-17,21-22,41H,1,5-14,18-19H2,2-3H3.

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

1-[3-[[7-(2-cyclopropyl-5-hydroxy-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 586.71 g/mol, XLogP of 4.95, 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-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170704104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).