2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile

C41H38F2N8O4 — CID 171795069

About 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile

2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile (PubChem CID 171795069) has the molecular formula C41H38F2N8O4 and a molecular weight of 744.80 g/mol. Its IUPAC name is 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile.

Molecular Properties

• Compound Name: 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile
• PubChem CID: 171795069
• Molecular Formula: C41H38F2N8O4
• Molecular Weight: 744.80 g/mol
• Exact Mass: 744.30
• IUPAC Name: 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)C(C#N)CC#N)nc(OCC5(CN6CC7CC7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C41H38F2N8O4/c1-3-29-31(42)7-4-22-13-28(52)14-30(32(22)29)35-34(43)36-33(38(46-35)54-2)37(50-18-26-5-6-27(19-50)51(26)39(53)23(15-45)8-11-44)48-40(47-36)55-21-41(9-10-41)20-49-16-24-12-25(24)17-49/h1,4,7,13-14,23-27,52H,5-6,8-10,12,16-21H2,2H3
• InChIKey: ZMTPTAWCDNKENT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.80
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile?

The IUPAC name of 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile (CID 171795069) is 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile.

What is the SMILES notation for 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile?

The canonical SMILES for 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6C(=O)C(C#N)CC#N)nc(OCC5(CN6CC7CC7C6)CC5)nc4c3F)c12.

What is the InChIKey of 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile?

The InChIKey is ZMTPTAWCDNKENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2N8O4/c1-3-29-31(42)7-4-22-13-28(52)14-30(32(22)29)35-34(43)36-33(38(46-35)54-2)37(50-18-26-5-6-27(19-50)51(26)39(53)23(15-45)8-11-44)48-40(47-36)55-21-41(9-10-41)20-49-16-24-12-25(24)17-49/h1,4,7,13-14,23-27,52H,5-6,8-10,12,16-21H2,2H3.

What are the key properties of 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile?

2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile has a molecular weight of 744.80 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]butanedinitrile is sourced from PubChem (CID 171795069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).