2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C30H25ClF4N8O2S — CID 174251727

IUPAC2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCC(Nc1nc(OCC2CCN2CC(F)F)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)c(O)c12)c1cccnc1N
InChIInChI=1S/C30H25ClF4N8O2S/c1-12(14-3-2-7-39-27(14)37)40-29-21-24(41-30(42-29)45-11-13-6-8-43(13)10-18(33)34)23(35)20(22(31)25(21)44)15-4-5-17(32)26-19(15)16(9-36)28(38)46-26/h2-5,7,12-13,18,44H,6,8,10-11,38H2,1H3,(H2,37,39)(H,40,41,42)
InChIKeySZFRLARJAMFNRY-UHFFFAOYSA-N
MW673.10 g/mol
LogP6.47
Rot. Bonds9

About 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 174251727) has the molecular formula C30H25ClF4N8O2S and a molecular weight of 673.10 g/mol. Its IUPAC name is 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID174251727
Molecular FormulaC30H25ClF4N8O2S
Molecular Weight673.10 g/mol
Exact Mass672.14
IUPAC Name2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCC(Nc1nc(OCC2CCN2CC(F)F)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)c(O)c12)c1cccnc1N
InChIInChI=1S/C30H25ClF4N8O2S/c1-12(14-3-2-7-39-27(14)37)40-29-21-24(41-30(42-29)45-11-13-6-8-43(13)10-18(33)34)23(35)20(22(31)25(21)44)15-4-5-17(32)26-19(15)16(9-36)28(38)46-26/h2-5,7,12-13,18,44H,6,8,10-11,38H2,1H3,(H2,37,39)(H,40,41,42)
InChIKeySZFRLARJAMFNRY-UHFFFAOYSA-N
XLogP6.47
TPSA159.23 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.10
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methyl-3-methylidenepyrrolidin-2-yl]ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176663604
2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-2-[[(2R,8S)-2-ethylsulfinyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177216790
2-amino-4-[6-chloro-4-[[(1R)-1-(2-chloro-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176664505
2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(pentafluoro-λ6-sulfanyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176663857
2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxyquinazolin-7-yl]-7-fluorothieno[3,2-c]pyridine-3-carbonitrile
CID 176664096
7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]amino]-2-[[(6Z,8S)-6-ethoxyimino-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoro-5-hydroxyquinazoline-6-carbonitrile
CID 177217515
2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-2-cyclopropylethyl]amino]-8-fluoro-5-hydroxy-2-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177217449
2-amino-4-[6-chloro-8-fluoro-5-hydroxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-(oxetan-3-ylmethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 169181593
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-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
4-[4-[[(1R)-2-(1-acetylpiperidin-4-yl)-1-(2-amino-3-pyridinyl)ethyl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176663709
2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)-4,4,4-trifluorobutyl]amino]-2-[[(6S,8S)-1',1'-difluorospiro[2,3,5,7-tetrahydro-1H-pyrrolizine-6,2'-cyclopropane]-8-yl]methoxy]-8-fluoro-5-hydroxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 177217378

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 174251727) is 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC(Nc1nc(OCC2CCN2CC(F)F)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)c(O)c12)c1cccnc1N.
What is the InChIKey of 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is SZFRLARJAMFNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF4N8O2S/c1-12(14-3-2-7-39-27(14)37)40-29-21-24(41-30(42-29)45-11-13-6-8-43(13)10-18(33)34)23(35)20(22(31)25(21)44)15-4-5-17(32)26-19(15)16(9-36)28(38)46-26/h2-5,7,12-13,18,44H,6,8,10-11,38H2,1H3,(H2,37,39)(H,40,41,42).
What are the key properties of 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 673.10 g/mol, XLogP of 6.47, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[1-(2-amino-3-pyridinyl)ethylamino]-6-chloro-2-[[1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-5-hydroxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 174251727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).