4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C35H33F2N5O2 — CID 175680493

IUPAC4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-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(N5C6CCCC5CC6)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C35H33F2N5O2/c1-5-24-26(36)13-10-20-16-23(43)17-25(28(20)24)31-30(37)32-29(27(6-2)38-31)33(42-21-8-7-9-22(42)12-11-21)40-34(39-32)44-19-35(14-15-35)18-41(3)4/h1-2,10,13,16-17,21-22,43H,7-9,11-12,14-15,18-19H2,3-4H3
InChIKeyLCRZSMQRCXOISK-UHFFFAOYSA-N
MW593.68 g/mol
LogP6.03
Rot. Bonds7

About 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 175680493) has the molecular formula C35H33F2N5O2 and a molecular weight of 593.68 g/mol. Its IUPAC name is 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID175680493
Molecular FormulaC35H33F2N5O2
Molecular Weight593.68 g/mol
Exact Mass593.26
IUPAC Name4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-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(N5C6CCCC5CC6)nc(OCC5(CN(C)C)CC5)nc4c3F)c12
InChIInChI=1S/C35H33F2N5O2/c1-5-24-26(36)13-10-20-16-23(43)17-25(28(20)24)31-30(37)32-29(27(6-2)38-31)33(42-21-8-7-9-22(42)12-11-21)40-34(39-32)44-19-35(14-15-35)18-41(3)4/h1-2,10,13,16-17,21-22,43H,7-9,11-12,14-15,18-19H2,3-4H3
InChIKeyLCRZSMQRCXOISK-UHFFFAOYSA-N
XLogP6.03
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-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-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 175680493) is 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-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(N5C6CCCC5CC6)nc(OCC5(CN(C)C)CC5)nc4c3F)c12.
What is the InChIKey of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is LCRZSMQRCXOISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F2N5O2/c1-5-24-26(36)13-10-20-16-23(43)17-25(28(20)24)31-30(37)32-29(27(6-2)38-31)33(42-21-8-7-9-22(42)12-11-21)40-34(39-32)44-19-35(14-15-35)18-41(3)4/h1-2,10,13,16-17,21-22,43H,7-9,11-12,14-15,18-19H2,3-4H3.
What are the key properties of 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 593.68 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-azabicyclo[3.2.1]octan-8-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-5-ethynyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 175680493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).