2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H32FN7O3S — CID 170956158

IUPAC2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(COc2c(-c3ccc(F)c4sc(N)c(C#N)c34)ncc3c(N4CC5CC4CN5)nc(OC4CCOCC4)nc23)cc1
InChIInChI=1S/C34H32FN7O3S/c1-18-2-4-19(5-3-18)17-44-30-28(23-6-7-26(35)31-27(23)24(13-36)32(37)46-31)39-15-25-29(30)40-34(45-22-8-10-43-11-9-22)41-33(25)42-16-20-12-21(42)14-38-20/h2-7,15,20-22,38H,8-12,14,16-17,37H2,1H3
InChIKeyJEZKQCVBPLNGCG-UHFFFAOYSA-N
MW637.74 g/mol
LogP5.50
Rot. Bonds7

About 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170956158) has the molecular formula C34H32FN7O3S and a molecular weight of 637.74 g/mol. Its IUPAC name is 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID170956158
Molecular FormulaC34H32FN7O3S
Molecular Weight637.74 g/mol
Exact Mass637.23
IUPAC Name2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(COc2c(-c3ccc(F)c4sc(N)c(C#N)c34)ncc3c(N4CC5CC4CN5)nc(OC4CCOCC4)nc23)cc1
InChIInChI=1S/C34H32FN7O3S/c1-18-2-4-19(5-3-18)17-44-30-28(23-6-7-26(35)31-27(23)24(13-36)32(37)46-31)39-15-25-29(30)40-34(45-22-8-10-43-11-9-22)41-33(25)42-16-20-12-21(42)14-38-20/h2-7,15,20-22,38H,8-12,14,16-17,37H2,1H3
InChIKeyJEZKQCVBPLNGCG-UHFFFAOYSA-N
XLogP5.50
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768858
2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-4-pyridinyl)phenyl]-2-hydroxyethyl]formamide
CID 170955648
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170186303
2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768865
(2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(2,3-difluorophenyl)phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170954821
(2S,4R)-1-[(2S)-2-[4-[4-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2-fluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170955859
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-2-(oxan-4-yloxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(3-chloro-2-pyridinyl)phenyl]ethyl]formamide
CID 170955137
1-[2-[4-[4-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170955832
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170186710
(2S,4R)-1-[(2S)-2-[4-[4-[[4-(6,8-diazabicyclo[3.2.2]nonan-6-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-N-[(1R)-1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170955375
2-[4-[4-[[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[2-hydroxy-1-[4-(2,4,6-trifluorophenyl)phenyl]ethyl]formamide
CID 170956020
2-[5-[[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]methyl]-2-methyl-1,2,4-triazol-3-yl]-1,3-thiazole
CID 164875479

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170956158) is 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is Cc1ccc(COc2c(-c3ccc(F)c4sc(N)c(C#N)c34)ncc3c(N4CC5CC4CN5)nc(OC4CCOCC4)nc23)cc1.
What is the InChIKey of 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is JEZKQCVBPLNGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O3S/c1-18-2-4-19(5-3-18)17-44-30-28(23-6-7-26(35)31-27(23)24(13-36)32(37)46-31)39-15-25-29(30)40-34(45-22-8-10-43-11-9-22)41-33(25)42-16-20-12-21(42)14-38-20/h2-7,15,20-22,38H,8-12,14,16-17,37H2,1H3.
What are the key properties of 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 637.74 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[(4-methylphenyl)methoxy]-2-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170956158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).