N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

C22H19ClFN5S — CID 56654506

IUPACN-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nccc(-c3sc(N(C)c4ccc(F)c(Cl)c4)nc3C)n2)c1
InChIInChI=1S/C22H19ClFN5S/c1-13-5-4-6-15(11-13)27-21-25-10-9-19(28-21)20-14(2)26-22(30-20)29(3)16-7-8-18(24)17(23)12-16/h4-12H,1-3H3,(H,25,27,28)
InChIKeyVPXAIIZZSUYQOI-UHFFFAOYSA-N
MW439.95 g/mol
LogP6.52
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine

N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 56654506) has the molecular formula C22H19ClFN5S and a molecular weight of 439.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID56654506
Molecular FormulaC22H19ClFN5S
Molecular Weight439.95 g/mol
Exact Mass439.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCc1cccc(Nc2nccc(-c3sc(N(C)c4ccc(F)c(Cl)c4)nc3C)n2)c1
InChIInChI=1S/C22H19ClFN5S/c1-13-5-4-6-15(11-13)27-21-25-10-9-19(28-21)20-14(2)26-22(30-20)29(3)16-7-8-18(24)17(23)12-16/h4-12H,1-3H3,(H,25,27,28)
InChIKeyVPXAIIZZSUYQOI-UHFFFAOYSA-N
XLogP6.52
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Dabrafenib
CID 44462760
4-(2,4-Dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]-2-pyrimidinamine
CID 447958
Pyridothieno[3,2-d]pyrimidine deriv. 74
CID 5328422
N-(3-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 6539282
N-(4-chlorophenyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 6539283
2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 36
CID 6539301
2-Chloro-N~4~-[4-(2,4-Dimethyl-1,3-Thiazol-5-Yl)pyrimidin-2-Yl]-N~1~,N~1~-Dimethylbenzene-1,4-Diamine
CID 6539303
N1-(4-(2-chlorophenyl)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-2-yl)-N2,N2-dimethylethane-1,2-diamine
CID 52949671
(3-Aminomethyl-phenyl)-[4-(4-methyl-2-methylamino-thiazol-5-yl)-pyrimidin-2-yl]-amine
CID 10042059
(3-Aminomethyl-phenyl)-[4-(2-ethylamino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-amine
CID 11724828
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 145989991

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 56654506) is N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is Cc1cccc(Nc2nccc(-c3sc(N(C)c4ccc(F)c(Cl)c4)nc3C)n2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is VPXAIIZZSUYQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5S/c1-13-5-4-6-15(11-13)27-21-25-10-9-19(28-21)20-14(2)26-22(30-20)29(3)16-7-8-18(24)17(23)12-16/h4-12H,1-3H3,(H,25,27,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine?
N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 439.95 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N,4-dimethyl-5-[2-(3-methylanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 56654506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).