2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile

C23H19Cl2N5S — CID 42642252

IUPAC2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile
SMILESCc1nc(Nc2ccc(C(C)(C)C#N)cc2)c2nc(Cc3c(Cl)cccc3Cl)sc2n1
InChIInChI=1S/C23H19Cl2N5S/c1-13-27-21(29-15-9-7-14(8-10-15)23(2,3)12-26)20-22(28-13)31-19(30-20)11-16-17(24)5-4-6-18(16)25/h4-10H,11H2,1-3H3,(H,27,28,29)
InChIKeyBVTMJVZFGGMXNS-UHFFFAOYSA-N
MW468.41 g/mol
LogP6.84
Rot. Bonds5

About 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile

2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile (PubChem CID 42642252) has the molecular formula C23H19Cl2N5S and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile
PubChem CID42642252
Molecular FormulaC23H19Cl2N5S
Molecular Weight468.41 g/mol
Exact Mass467.07
IUPAC Name2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile
SMILESCc1nc(Nc2ccc(C(C)(C)C#N)cc2)c2nc(Cc3c(Cl)cccc3Cl)sc2n1
InChIInChI=1S/C23H19Cl2N5S/c1-13-27-21(29-15-9-7-14(8-10-15)23(2,3)12-26)20-22(28-13)31-19(30-20)11-16-17(24)5-4-6-18(16)25/h4-10H,11H2,1-3H3,(H,27,28,29)
InChIKeyBVTMJVZFGGMXNS-UHFFFAOYSA-N
XLogP6.84
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]-5-N-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-5,7-diamine
CID 143821795
CID 123750180
CID 123750180
methyl 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanoate
CID 42642588
2-[(2,6-dichlorophenyl)methyl]-N-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 42641006
2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(2-methoxyethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 163910096
2-[(2,6-dichlorophenyl)methyl]-N-(3-fluoro-4-methylsulfonylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 42641120
2-N-[2,6-bis(methylsulfonyl)phenyl]-5-methyl-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24883351
7-N-[3-chloro-4-(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 59646409
2-N-(2,6-dichlorophenyl)-5-methyl-7-N-[5-(trifluoromethyl)-2-pyridinyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24883398
2-N-(2,6-dichlorophenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 24882956
7-N-[3-chloro-4-(trifluoromethylsulfanyl)phenyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine;1,3-xylene
CID 143604327
5-(2-chloro-6-methylphenyl)-7-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 87780760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile (CID 42642252) is 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile is Cc1nc(Nc2ccc(C(C)(C)C#N)cc2)c2nc(Cc3c(Cl)cccc3Cl)sc2n1.
What is the InChIKey of 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile?
The InChIKey is BVTMJVZFGGMXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5S/c1-13-27-21(29-15-9-7-14(8-10-15)23(2,3)12-26)20-22(28-13)31-19(30-20)11-16-17(24)5-4-6-18(16)25/h4-10H,11H2,1-3H3,(H,27,28,29).
What are the key properties of 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile?
2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile has a molecular weight of 468.41 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(2,6-dichlorophenyl)methyl]-5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 42642252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).