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

C32H32ClF2N9S — CID 172594826

IUPAC2-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
SMILESC[C@H](c1cccnc1N)N(C)c1nc(N2CCC[C@@H](N(C)C)C2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12
InChIInChI=1S/C32H32ClF2N9S/c1-16(18-8-5-11-39-29(18)37)43(4)31-20-13-22(33)25(19-9-10-23(34)28-24(19)21(14-36)30(38)45-28)26(35)27(20)40-32(41-31)44-12-6-7-17(15-44)42(2)3/h5,8-11,13,16-17H,6-7,12,15,38H2,1-4H3,(H2,37,39)/t16-,17-/m1/s1
InChIKeyDGVICVPUOYSJSF-IAGOWNOFSA-N
MW648.19 g/mol
LogP6.60
Rot. Bonds6

About 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

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 (PubChem CID 172594826) has the molecular formula C32H32ClF2N9S and a molecular weight of 648.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID172594826
Molecular FormulaC32H32ClF2N9S
Molecular Weight648.19 g/mol
Exact Mass647.22
IUPAC Name2-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
SMILESC[C@H](c1cccnc1N)N(C)c1nc(N2CCC[C@@H](N(C)C)C2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12
InChIInChI=1S/C32H32ClF2N9S/c1-16(18-8-5-11-39-29(18)37)43(4)31-20-13-22(33)25(19-9-10-23(34)28-24(19)21(14-36)30(38)45-28)26(35)27(20)40-32(41-31)44-12-6-7-17(15-44)42(2)3/h5,8-11,13,16-17H,6-7,12,15,38H2,1-4H3,(H2,37,39)/t16-,17-/m1/s1
InChIKeyDGVICVPUOYSJSF-IAGOWNOFSA-N
XLogP6.60
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.19
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[(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-(6-chloro-4-cyclobutyloxy-8-fluoro-2-methoxyquinazolin-7-yl)-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 168995718
2-amino-4-[6-chloro-8-fluoro-4-[2-(3-methoxyazetidine-1-carbonyl)-2,8-diazaspiro[3.5]nonan-8-yl]-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 174222446
N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]piperidin-3-yl]-3-chloro-N-cyclopropyl-1,2,4-triazole-1-carboxamide
CID 171827217
N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine
CID 168995731
2-amino-4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 167467334
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-[4-(azetidin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767685
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-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170766781
2-amino-4-[6-chloro-8-fluoro-4-piperazin-1-yl-2-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166165387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](c1cccnc1N)N(C)c1nc(N2CCC[C@@H](N(C)C)C2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is DGVICVPUOYSJSF-IAGOWNOFSA-N. The full InChI is InChI=1S/C32H32ClF2N9S/c1-16(18-8-5-11-39-29(18)37)43(4)31-20-13-22(33)25(19-9-10-23(34)28-24(19)21(14-36)30(38)45-28)26(35)27(20)40-32(41-31)44-12-6-7-17(15-44)42(2)3/h5,8-11,13,16-17H,6-7,12,15,38H2,1-4H3,(H2,37,39)/t16-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 648.19 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172594826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).