4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile

C39H41F2N7O3 — CID 171073267

About 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile

4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile (PubChem CID 171073267) has the molecular formula C39H41F2N7O3 and a molecular weight of 693.80 g/mol. Its IUPAC name is 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile
• PubChem CID: 171073267
• Molecular Formula: C39H41F2N7O3
• Molecular Weight: 693.80 g/mol
• Exact Mass: 693.32
• IUPAC Name: 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6)nc(OCC5(CN(C)C6CCC(C#N)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H41F2N7O3/c1-4-28-30(40)12-7-23-15-27(49)16-29(31(23)28)34-33(41)35-32(37(44-34)50-3)36(48-18-24-8-9-25(19-48)43-24)46-38(45-35)51-21-39(13-14-39)20-47(2)26-10-5-22(17-42)6-11-26/h1,7,12,15-16,22,24-26,43,49H,5-6,8-11,13-14,18-21H2,2-3H3
• InChIKey: AJVRJHGGFWYZKY-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 119.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.80
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile?

The IUPAC name of 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile (CID 171073267) is 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile?

The canonical SMILES for 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6)nc(OCC5(CN(C)C6CCC(C#N)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile?

The InChIKey is AJVRJHGGFWYZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F2N7O3/c1-4-28-30(40)12-7-23-15-27(49)16-29(31(23)28)34-33(41)35-32(37(44-34)50-3)36(48-18-24-8-9-25(19-48)43-24)46-38(45-35)51-21-39(13-14-39)20-47(2)26-10-5-22(17-42)6-11-26/h1,7,12,15-16,22,24-26,43,49H,5-6,8-11,13-14,18-21H2,2-3H3.

What are the key properties of 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile?

4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile has a molecular weight of 693.80 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 171073267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).