2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile

C30H27ClF3N9O2S — CID 172594831

IUPAC2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
SMILESC[C@@H](CNc1nc(O[C@H]2COC[C@@H]2N(C)C)nc2c(F)c(-c3c(F)cc(F)c4sc(N)c(C#N)c34)c(Cl)cc12)c1cncnc1N
InChIInChI=1S/C30H27ClF3N9O2S/c1-12(15-8-38-11-40-27(15)36)7-39-29-13-4-16(31)22(23-17(32)5-18(33)26-21(23)14(6-35)28(37)46-26)24(34)25(13)41-30(42-29)45-20-10-44-9-19(20)43(2)3/h4-5,8,11-12,19-20H,7,9-10,37H2,1-3H3,(H2,36,38,40)(H,39,41,42)/t12-,19-,20-/m0/s1
InChIKeySWUPUTMIGWBNAE-OUWQEXSBSA-N
MW670.12 g/mol
LogP5.33
Rot. Bonds8

About 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile (PubChem CID 172594831) has the molecular formula C30H27ClF3N9O2S and a molecular weight of 670.12 g/mol. Its IUPAC name is 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
PubChem CID172594831
Molecular FormulaC30H27ClF3N9O2S
Molecular Weight670.12 g/mol
Exact Mass669.16
IUPAC Name2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
SMILESC[C@@H](CNc1nc(O[C@H]2COC[C@@H]2N(C)C)nc2c(F)c(-c3c(F)cc(F)c4sc(N)c(C#N)c34)c(Cl)cc12)c1cncnc1N
InChIInChI=1S/C30H27ClF3N9O2S/c1-12(15-8-38-11-40-27(15)36)7-39-29-13-4-16(31)22(23-17(32)5-18(33)26-21(23)14(6-35)28(37)46-26)24(34)25(13)41-30(42-29)45-20-10-44-9-19(20)43(2)3/h4-5,8,11-12,19-20H,7,9-10,37H2,1-3H3,(H2,36,38,40)(H,39,41,42)/t12-,19-,20-/m0/s1
InChIKeySWUPUTMIGWBNAE-OUWQEXSBSA-N
XLogP5.33
TPSA161.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.12
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[4-[[(2R)-2-(3-aminopyrazin-2-yl)propyl]amino]-6-chloro-2-[(3S,4R)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 172594844
2-amino-4-[4-[[(2R)-2-(2-amino-3-pyridinyl)propyl]amino]-6-chloro-2-[(3S)-3-(dimethylamino)-2,2,3-trimethylazetidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 172594796
2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 172594826
2-amino-4-[4-[[(2S)-2-(3-aminopyrazin-2-yl)propyl]amino]-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-6-fluoro-8-prop-1-ynylquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 172594795
2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-hydroxyethylamino)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170679581
2-amino-4-[6-chloro-8-fluoro-4-[(4-fluoro-5-methylpyrrolidin-2-yl)methylamino]-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 167467308
2-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]amino]ethanesulfonamide
CID 170679542
2-amino-4-[6-chloro-4-[[1-[(2S,3S)-3-cyclopropylaziridine-2-carbonyl]piperidin-4-yl]amino]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 168995925
2-amino-4-[6-chloro-2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 171753971
2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(1,4-oxazepan-4-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[(2,2-difluorocyclopropyl)methyl]-1-methylcyclobutan-1-amine
CID 170967539
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-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1-ethyl-3-methylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile
CID 176883286

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile (CID 172594831) is 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile is C[C@@H](CNc1nc(O[C@H]2COC[C@@H]2N(C)C)nc2c(F)c(-c3c(F)cc(F)c4sc(N)c(C#N)c34)c(Cl)cc12)c1cncnc1N.
What is the InChIKey of 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is SWUPUTMIGWBNAE-OUWQEXSBSA-N. The full InChI is InChI=1S/C30H27ClF3N9O2S/c1-12(15-8-38-11-40-27(15)36)7-39-29-13-4-16(31)22(23-17(32)5-18(33)26-21(23)14(6-35)28(37)46-26)24(34)25(13)41-30(42-29)45-20-10-44-9-19(20)43(2)3/h4-5,8,11-12,19-20H,7,9-10,37H2,1-3H3,(H2,36,38,40)(H,39,41,42)/t12-,19-,20-/m0/s1.
What are the key properties of 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 670.12 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[[(2R)-2-(4-aminopyrimidin-5-yl)propyl]amino]-6-chloro-2-[(3R,4S)-4-(dimethylamino)oxolan-3-yl]oxy-8-fluoroquinazolin-7-yl]-5,7-difluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 172594831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).