4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine

C36H37F2N7O — CID 171072458

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 171072458) has the molecular formula C36H37F2N7O and a molecular weight of 621.74 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine
• PubChem CID: 171072458
• Molecular Formula: C36H37F2N7O
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.30
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(NC[C@@]56CC[C@@H](COC)N5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C36H37F2N7O/c1-4-26-29(37)11-8-22-6-5-7-27(30(22)26)32-31(38)33-28(15-39-32)34(44-17-23-9-10-24(18-44)41-23)43-35(42-33)40-20-36-13-12-25(19-46-3)45(36)16-21(2)14-36/h1,5-8,11,15,23-25,41H,2,9-10,12-14,16-20H2,3H3,(H,40,42,43)/t23?,24?,25-,36-/m0/s1
• InChIKey: GCWBMQKAIGIJGK-AOBYAUKDSA-N
• XLogP: 5.27
• TPSA: 78.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine (CID 171072458) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(NC[C@@]56CC[C@@H](COC)N5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine?

The InChIKey is GCWBMQKAIGIJGK-AOBYAUKDSA-N. The full InChI is InChI=1S/C36H37F2N7O/c1-4-26-29(37)11-8-22-6-5-7-27(30(22)26)32-31(38)33-28(15-39-32)34(44-17-23-9-10-24(18-44)41-23)43-35(42-33)40-20-36-13-12-25(19-46-3)45(36)16-21(2)14-36/h1,5-8,11,15,23-25,41H,2,9-10,12-14,16-20H2,3H3,(H,40,42,43)/t23?,24?,25-,36-/m0/s1.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 621.74 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-N-[[(3S,8S)-3-(methoxymethyl)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methyl]pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 171072458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).