N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine

C22H17ClF3N3S — CID 21010016

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(Cl)c(C(F)(F)F)c4)c23)cc1C
InChIInChI=1S/C22H17ClF3N3S/c1-11-4-5-14(8-12(11)2)18-13(3)30-21-19(18)20(27-10-28-21)29-15-6-7-17(23)16(9-15)22(24,25)26/h4-10H,1-3H3,(H,27,28,29)
InChIKeyWQDRWFSXSULGAG-UHFFFAOYSA-N
MW447.91 g/mol
LogP7.70
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 21010016) has the molecular formula C22H17ClF3N3S and a molecular weight of 447.91 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
PubChem CID21010016
Molecular FormulaC22H17ClF3N3S
Molecular Weight447.91 g/mol
Exact Mass447.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4ccc(Cl)c(C(F)(F)F)c4)c23)cc1C
InChIInChI=1S/C22H17ClF3N3S/c1-11-4-5-14(8-12(11)2)18-13(3)30-21-19(18)20(27-10-28-21)29-15-6-7-17(23)16(9-15)22(24,25)26/h4-10H,1-3H3,(H,27,28,29)
InChIKeyWQDRWFSXSULGAG-UHFFFAOYSA-N
XLogP7.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.91
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010002
N-(3-chloro-4-methylphenyl)-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21011540
4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28850735
5-(3,4-dimethylphenyl)-6-methyl-N-(3-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28505317
5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012118
N-(3,4-dimethylphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009720
5-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009851
N-(2,3-dimethylphenyl)-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009603
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010012
5-(4-chlorophenyl)-N-(3-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010083
N'-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 28850740
propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21009569

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine (CID 21010016) is N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2c(C)sc3ncnc(Nc4ccc(Cl)c(C(F)(F)F)c4)c23)cc1C.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is WQDRWFSXSULGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3S/c1-11-4-5-14(8-12(11)2)18-13(3)30-21-19(18)20(27-10-28-21)29-15-6-7-17(23)16(9-15)22(24,25)26/h4-10H,1-3H3,(H,27,28,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 447.91 g/mol, XLogP of 7.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).