2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

C27H21Cl2N7S — CID 22544569

IUPAC2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1ccc2nc(Nc3ncnc(Nc4cc(Cl)c(C(C#N)c5ccc(Cl)cc5)cc4C)c3N)sc2c1
InChIInChI=1S/C27H21Cl2N7S/c1-14-3-8-21-23(9-14)37-27(35-21)36-26-24(31)25(32-13-33-26)34-22-11-20(29)18(10-15(22)2)19(12-30)16-4-6-17(28)7-5-16/h3-11,13,19H,31H2,1-2H3,(H2,32,33,34,35,36)
InChIKeyLYZIIPOCHQXAMA-UHFFFAOYSA-N
MW546.49 g/mol
LogP7.73
Rot. Bonds6

About 2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile

2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (PubChem CID 22544569) has the molecular formula C27H21Cl2N7S and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
PubChem CID22544569
Molecular FormulaC27H21Cl2N7S
Molecular Weight546.49 g/mol
Exact Mass545.10
IUPAC Name2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
SMILESCc1ccc2nc(Nc3ncnc(Nc4cc(Cl)c(C(C#N)c5ccc(Cl)cc5)cc4C)c3N)sc2c1
InChIInChI=1S/C27H21Cl2N7S/c1-14-3-8-21-23(9-14)37-27(35-21)36-26-24(31)25(32-13-33-26)34-22-11-20(29)18(10-15(22)2)19(12-30)16-4-6-17(28)7-5-16/h3-11,13,19H,31H2,1-2H3,(H2,32,33,34,35,36)
InChIKeyLYZIIPOCHQXAMA-UHFFFAOYSA-N
XLogP7.73
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 23483104
2-[4-[[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22540887
2-[4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544460
2-[4-[[5-amino-6-[(5-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544618
2-[4-[[5-amino-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544571
2-[4-[[5-amino-6-(naphthalen-1-ylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544525
2-[4-[[5-amino-6-[(6-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22542252
2-[4-[[5-amino-6-(2-tert-butylhydrazinyl)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544604
2-[4-[(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544477
2-[4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544464
2-[4-[[5-amino-6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544518
2-[4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile
CID 22544507

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile (CID 22544569) is 2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is Cc1ccc2nc(Nc3ncnc(Nc4cc(Cl)c(C(C#N)c5ccc(Cl)cc5)cc4C)c3N)sc2c1.
What is the InChIKey of 2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
The InChIKey is LYZIIPOCHQXAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N7S/c1-14-3-8-21-23(9-14)37-27(35-21)36-26-24(31)25(32-13-33-26)34-22-11-20(29)18(10-15(22)2)19(12-30)16-4-6-17(28)7-5-16/h3-11,13,19H,31H2,1-2H3,(H2,32,33,34,35,36).
What are the key properties of 2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile?
2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile has a molecular weight of 546.49 g/mol, XLogP of 7.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-amino-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]amino]-2-chloro-5-methylphenyl]-2-(4-chlorophenyl)acetonitrile is sourced from PubChem (CID 22544569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).