2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C32H31ClF2N8O2S — CID 177217380

IUPAC2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCCCN(C)CCOc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N
InChIInChI=1S/C32H31ClF2N8O2S/c1-4-10-42(3)11-13-45-32-40-26-23-27(44-14-12-43(31(23)41-32)16(2)17-6-5-9-39-29(17)37)24(33)22(25(26)35)18-7-8-20(34)28-21(18)19(15-36)30(38)46-28/h5-9,16H,4,10-14,38H2,1-3H3,(H2,37,39)
InChIKeyULYOWVUOAHJGNT-UHFFFAOYSA-N
MW665.17 g/mol
LogP6.55
Rot. Bonds9

About 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177217380) has the molecular formula C32H31ClF2N8O2S and a molecular weight of 665.17 g/mol. Its IUPAC name is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID177217380
Molecular FormulaC32H31ClF2N8O2S
Molecular Weight665.17 g/mol
Exact Mass664.19
IUPAC Name2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCCCN(C)CCOc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N
InChIInChI=1S/C32H31ClF2N8O2S/c1-4-10-42(3)11-13-45-32-40-26-23-27(44-14-12-43(31(23)41-32)16(2)17-6-5-9-39-29(17)37)24(33)22(25(26)35)18-7-8-20(34)28-21(18)19(15-36)30(38)46-28/h5-9,16H,4,10-14,38H2,1-3H3,(H2,37,39)
InChIKeyULYOWVUOAHJGNT-UHFFFAOYSA-N
XLogP6.55
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.17
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[(3S)-1,2-dimethylazetidin-3-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;ethanol;N-methylethanamine
CID 177216896
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2,3,5,6,7,8-hexahydro-1H-pyrrolizine;O-methylhydroxylamine
CID 177217188
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(2,2-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176664182
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-3-[[2-(1,1-difluoroethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-fluoro-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177217267
2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[2-[3,3-difluoropropyl(methyl)amino]butoxy]-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177217451
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177216999
2-amino-4-[13-[1-(2-amino-3-pyridinyl)but-3-ynyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176664156
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-12-(difluoromethyl)-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177216914
2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-[[1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]cyclopropyl]methoxy]-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176664211
2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176664495
2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-3-ethoxy-6-fluoro-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-1-benzothiophene-3-carbonitrile
CID 177217112
2-amino-4-[13-[(1R)-1-(2-amino-3-pyridinyl)propyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(pentafluoro-λ6-sulfanyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177216944

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177217380) is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CCCN(C)CCOc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N.
What is the InChIKey of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is ULYOWVUOAHJGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N8O2S/c1-4-10-42(3)11-13-45-32-40-26-23-27(44-14-12-43(31(23)41-32)16(2)17-6-5-9-39-29(17)37)24(33)22(25(26)35)18-7-8-20(34)28-21(18)19(15-36)30(38)46-28/h5-9,16H,4,10-14,38H2,1-3H3,(H2,37,39).
What are the key properties of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 665.17 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[2-[methyl(propyl)amino]ethoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177217380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).