2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C31H33FN8O2S — CID 170186721

IUPAC2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c(F)ccc(-c3cc4nc(OCC5(CN6CCOCC6)CC5)nc(N5CC6CCC(C5)N6)c4cn3)c12
InChIInChI=1S/C31H33FN8O2S/c32-23-4-3-20(26-21(12-33)28(34)43-27(23)26)24-11-25-22(13-35-24)29(40-14-18-1-2-19(15-40)36-18)38-30(37-25)42-17-31(5-6-31)16-39-7-9-41-10-8-39/h3-4,11,13,18-19,36H,1-2,5-10,14-17,34H2
InChIKeySJZYWWPGMLVETR-UHFFFAOYSA-N
MW600.72 g/mol
LogP3.93
Rot. Bonds7

About 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170186721) has the molecular formula C31H33FN8O2S and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID170186721
Molecular FormulaC31H33FN8O2S
Molecular Weight600.72 g/mol
Exact Mass600.24
IUPAC Name2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c(F)ccc(-c3cc4nc(OCC5(CN6CCOCC6)CC5)nc(N5CC6CCC(C5)N6)c4cn3)c12
InChIInChI=1S/C31H33FN8O2S/c32-23-4-3-20(26-21(12-33)28(34)43-27(23)26)24-11-25-22(13-35-24)29(40-14-18-1-2-19(15-40)36-18)38-30(37-25)42-17-31(5-6-31)16-39-7-9-41-10-8-39/h3-4,11,13,18-19,36H,1-2,5-10,14-17,34H2
InChIKeySJZYWWPGMLVETR-UHFFFAOYSA-N
XLogP3.93
TPSA125.45 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 164903872
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-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 171073340
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
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[3-(difluoromethyl)piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170274847
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176824942
2-amino-4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-6-fluoro-1-benzothiophene-3-carbonitrile
CID 170274843
3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]oxetane-3-carbonitrile
CID 176824928
2-amino-1'-[5-cyano-6-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrimidin-4-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
CID 170601454
4-[[1-[[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(7-fluoro-1,3-benzothiazol-4-yl)quinazolin-2-yl]oxymethyl]cyclopropyl]methyl]morpholine
CID 171769939
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 175998361
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(3-thia-8-azabicyclo[3.2.1]octan-8-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
CID 170187007

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170186721) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3cc4nc(OCC5(CN6CCOCC6)CC5)nc(N5CC6CCC(C5)N6)c4cn3)c12.
What is the InChIKey of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is SJZYWWPGMLVETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN8O2S/c32-23-4-3-20(26-21(12-33)28(34)43-27(23)26)24-11-25-22(13-35-24)29(40-14-18-1-2-19(15-40)36-18)38-30(37-25)42-17-31(5-6-31)16-39-7-9-41-10-8-39/h3-4,11,13,18-19,36H,1-2,5-10,14-17,34H2.
What are the key properties of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 600.72 g/mol, XLogP of 3.93, 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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).