N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine

C24H22ClN3S — CID 110659949

IUPACN-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C)c(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)c(Cl)c1
InChIInChI=1S/C24H22ClN3S/c1-14-9-15(2)22(20(25)10-14)28-23-21-19(12-29-24(21)27-13-26-23)18-8-7-16-5-3-4-6-17(16)11-18/h7-13H,3-6H2,1-2H3,(H,26,27,28)
InChIKeySPJPHAPKUSZGLD-UHFFFAOYSA-N
MW419.98 g/mol
LogP7.25
Rot. Bonds3

About N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine

N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 110659949) has the molecular formula C24H22ClN3S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID110659949
Molecular FormulaC24H22ClN3S
Molecular Weight419.98 g/mol
Exact Mass419.12
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C)c(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)c(Cl)c1
InChIInChI=1S/C24H22ClN3S/c1-14-9-15(2)22(20(25)10-14)28-23-21-19(12-29-24(21)27-13-26-23)18-8-7-16-5-3-4-6-17(16)11-18/h7-13H,3-6H2,1-2H3,(H,26,27,28)
InChIKeySPJPHAPKUSZGLD-UHFFFAOYSA-N
XLogP7.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.98
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine (CID 110659949) is N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine is Cc1cc(C)c(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is SPJPHAPKUSZGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3S/c1-14-9-15(2)22(20(25)10-14)28-23-21-19(12-29-24(21)27-13-26-23)18-8-7-16-5-3-4-6-17(16)11-18/h7-13H,3-6H2,1-2H3,(H,26,27,28).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine?
N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 419.98 g/mol, XLogP of 7.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110659949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).