5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine

C23H22ClN3OS — CID 21012285

IUPAC5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2ncnc(Nc3ccc(OCC(C)C)cc3)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3OS/c1-14(2)12-28-19-10-8-18(9-11-19)27-22-21-20(16-4-6-17(24)7-5-16)15(3)29-23(21)26-13-25-22/h4-11,13-14H,12H2,1-3H3,(H,25,26,27)
InChIKeyOOPQATBOAFMYCC-UHFFFAOYSA-N
MW423.97 g/mol
LogP7.10
Rot. Bonds6

About 5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine

5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21012285) has the molecular formula C23H22ClN3OS and a molecular weight of 423.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID21012285
Molecular FormulaC23H22ClN3OS
Molecular Weight423.97 g/mol
Exact Mass423.12
IUPAC Name5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2ncnc(Nc3ccc(OCC(C)C)cc3)c2c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3OS/c1-14(2)12-28-19-10-8-18(9-11-19)27-22-21-20(16-4-6-17(24)7-5-16)15(3)29-23(21)26-13-25-22/h4-11,13-14H,12H2,1-3H3,(H,25,26,27)
InChIKeyOOPQATBOAFMYCC-UHFFFAOYSA-N
XLogP7.10
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009851
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012237
5-(4-chlorophenyl)-N-(3-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010171
1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 21009360
N-(3,4-dimethylphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009720
N-(3,4-diethoxyphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 28505229
N-(4-methoxyphenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 18593654
5-(4-chlorophenyl)-N-(3-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010083
5-(4-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010002
N-(5-chloro-2-methoxyphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21011598
4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 21012140
propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012632

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine (CID 21012285) is 5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine is Cc1sc2ncnc(Nc3ccc(OCC(C)C)cc3)c2c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is OOPQATBOAFMYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3OS/c1-14(2)12-28-19-10-8-18(9-11-19)27-22-21-20(16-4-6-17(24)7-5-16)15(3)29-23(21)26-13-25-22/h4-11,13-14H,12H2,1-3H3,(H,25,26,27).
What are the key properties of 5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine?
5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 423.97 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-methyl-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21012285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).