1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane

C35H44F2N6O2 — CID 170704482

About 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane

1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane (PubChem CID 170704482) has the molecular formula C35H44F2N6O2 and a molecular weight of 618.77 g/mol. Its IUPAC name is 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane.

Molecular Properties

• Compound Name: 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane
• PubChem CID: 170704482
• Molecular Formula: C35H44F2N6O2
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.35
• IUPAC Name: 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(C)c(F)c4C4CC4)ncc23)C1.CC
• InChI: InChI=1S/C33H38F2N6O2.C2H6/c1-4-25(42)40-16-11-22(18-40)39(3)31-24-17-36-29(23-10-7-20(2)27(34)26(23)21-8-9-21)28(35)30(24)37-32(38-31)43-19-33-12-5-14-41(33)15-6-13-33;1-2/h4,7,10,17,21-22H,1,5-6,8-9,11-16,18-19H2,2-3H3;1-2H3
• InChIKey: XHOXAQAVLICGCE-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-3-fluoro-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;ethane?

The IUPAC name of 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane (CID 170704482) is 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane.

What is the SMILES notation for 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane?

The canonical SMILES for 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane is C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(C)c(F)c4C4CC4)ncc23)C1.CC.

What is the InChIKey of 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane?

The InChIKey is XHOXAQAVLICGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6O2.C2H6/c1-4-25(42)40-16-11-22(18-40)39(3)31-24-17-36-29(23-10-7-20(2)27(34)26(23)21-8-9-21)28(35)30(24)37-32(38-31)43-19-33-12-5-14-41(33)15-6-13-33;1-2/h4,7,10,17,21-22H,1,5-6,8-9,11-16,18-19H2,2-3H3;1-2H3.

What are the key properties of 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane?

1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane has a molecular weight of 618.77 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(2-cyclopropyl-3-fluoro-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;ethane is sourced from PubChem (CID 170704482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).