5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine

C36H42F2N6 — CID 169255402

IUPAC5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine
SMILESC#CC1=C(F)CCc2cccc(-c3nc(CCC4CCCCNC4)c4c(N)nc(CCC56CCCN5CCC6)nc4c3F)c21
InChIInChI=1S/C36H42F2N6/c1-2-25-27(37)13-12-24-9-5-10-26(30(24)25)33-32(38)34-31(28(41-33)14-11-23-8-3-4-19-40-22-23)35(39)43-29(42-34)15-18-36-16-6-20-44(36)21-7-17-36/h1,5,9-10,23,40H,3-4,6-8,11-22H2,(H2,39,42,43)
InChIKeySDEOFMNISSVEIJ-UHFFFAOYSA-N
MW596.77 g/mol
LogP6.56
Rot. Bonds7

About 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine

5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 169255402) has the molecular formula C36H42F2N6 and a molecular weight of 596.77 g/mol. Its IUPAC name is 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine
PubChem CID169255402
Molecular FormulaC36H42F2N6
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Name5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine
SMILESC#CC1=C(F)CCc2cccc(-c3nc(CCC4CCCCNC4)c4c(N)nc(CCC56CCCN5CCC6)nc4c3F)c21
InChIInChI=1S/C36H42F2N6/c1-2-25-27(37)13-12-24-9-5-10-26(30(24)25)33-32(38)34-31(28(41-33)14-11-23-8-3-4-19-40-22-23)35(39)43-29(42-34)15-18-36-16-6-20-44(36)21-7-17-36/h1,5,9-10,23,40H,3-4,6-8,11-22H2,(H2,39,42,43)
InChIKeySDEOFMNISSVEIJ-UHFFFAOYSA-N
XLogP6.56
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine (CID 169255402) is 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine is C#CC1=C(F)CCc2cccc(-c3nc(CCC4CCCCNC4)c4c(N)nc(CCC56CCCN5CCC6)nc4c3F)c21.
What is the InChIKey of 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is SDEOFMNISSVEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N6/c1-2-25-27(37)13-12-24-9-5-10-26(30(24)25)33-32(38)34-31(28(41-33)14-11-23-8-3-4-19-40-22-23)35(39)43-29(42-34)15-18-36-16-6-20-44(36)21-7-17-36/h1,5,9-10,23,40H,3-4,6-8,11-22H2,(H2,39,42,43).
What are the key properties of 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine?
5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 596.77 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-3-yl)ethyl]-7-(8-ethynyl-7-fluoro-5,6-dihydronaphthalen-1-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 169255402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).