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

C33H33F2N7OS — CID 170274843

IUPAC2-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
SMILESN#Cc1c(N)sc2cc(F)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CC7C6)CC5)nc4c3F)c12
InChIInChI=1S/C33H33F2N7OS/c34-19-8-24(27-25(10-36)30(37)44-26(27)9-19)22-3-4-23-29(28(22)35)39-32(40-31(23)42-13-20-1-2-21(14-42)38-20)43-16-33(5-6-33)15-41-11-17-7-18(17)12-41/h3-4,8-9,17-18,20-21,38H,1-2,5-7,11-16,37H2
InChIKeyUUMCCZMSVLFNMG-UHFFFAOYSA-N
MW613.74 g/mol
LogP5.29
Rot. Bonds7

About 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

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 (PubChem CID 170274843) has the molecular formula C33H33F2N7OS and a molecular weight of 613.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170274843
Molecular FormulaC33H33F2N7OS
Molecular Weight613.74 g/mol
Exact Mass613.24
IUPAC Name2-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
SMILESN#Cc1c(N)sc2cc(F)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CC7C6)CC5)nc4c3F)c12
InChIInChI=1S/C33H33F2N7OS/c34-19-8-24(27-25(10-36)30(37)44-26(27)9-19)22-3-4-23-29(28(22)35)39-32(40-31(23)42-13-20-1-2-21(14-42)38-20)43-16-33(5-6-33)15-41-11-17-7-18(17)12-41/h3-4,8-9,17-18,20-21,38H,1-2,5-7,11-16,37H2
InChIKeyUUMCCZMSVLFNMG-UHFFFAOYSA-N
XLogP5.29
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 164903872
2-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoroquinazolin-2-yl]oxymethyl]cyclopropyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 174184309
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-[[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-[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-[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
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
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-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
4-[2-[[1-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoroquinazolin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 174183793
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(N)sc2cc(F)cc(-c3ccc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7CC7C6)CC5)nc4c3F)c12.
What is the InChIKey of 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?
The InChIKey is UUMCCZMSVLFNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N7OS/c34-19-8-24(27-25(10-36)30(37)44-26(27)9-19)22-3-4-23-29(28(22)35)39-32(40-31(23)42-13-20-1-2-21(14-42)38-20)43-16-33(5-6-33)15-41-11-17-7-18(17)12-41/h3-4,8-9,17-18,20-21,38H,1-2,5-7,11-16,37H2.
What are the key properties of 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?
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 has a molecular weight of 613.74 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170274843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).