4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C34H30F2N4O2 — CID 175680496

IUPAC4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5CC6CCC(C6)C5)nc(OCC5CCCC5)nc4c3F)c12
InChIInChI=1S/C34H30F2N4O2/c1-3-24-26(35)12-11-22-14-23(41)15-25(28(22)24)31-30(36)32-29(27(4-2)37-31)33(40-16-20-9-10-21(13-20)17-40)39-34(38-32)42-18-19-7-5-6-8-19/h1-2,11-12,14-15,19-21,41H,5-10,13,16-18H2
InChIKeyBWGXOTJURXQQOK-UHFFFAOYSA-N
MW564.64 g/mol
LogP6.60
Rot. Bonds5

About 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 175680496) has the molecular formula C34H30F2N4O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID175680496
Molecular FormulaC34H30F2N4O2
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5CC6CCC(C6)C5)nc(OCC5CCCC5)nc4c3F)c12
InChIInChI=1S/C34H30F2N4O2/c1-3-24-26(35)12-11-22-14-23(41)15-25(28(22)24)31-30(36)32-29(27(4-2)37-31)33(40-16-20-9-10-21(13-20)17-40)39-34(38-32)42-18-19-7-5-6-8-19/h1-2,11-12,14-15,19-21,41H,5-10,13,16-18H2
InChIKeyBWGXOTJURXQQOK-UHFFFAOYSA-N
XLogP6.60
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 175680496) is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5CC6CCC(C6)C5)nc(OCC5CCCC5)nc4c3F)c12.
What is the InChIKey of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is BWGXOTJURXQQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F2N4O2/c1-3-24-26(35)12-11-22-14-23(41)15-25(28(22)24)31-30(36)32-29(27(4-2)37-31)33(40-16-20-9-10-21(13-20)17-40)39-34(38-32)42-18-19-7-5-6-8-19/h1-2,11-12,14-15,19-21,41H,5-10,13,16-18H2.
What are the key properties of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 564.64 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-(cyclopentylmethoxy)-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 175680496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).