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

C26H27N3O2S — CID 28505249

IUPACN-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)cc1OCC
InChIInChI=1S/C26H27N3O2S/c1-3-30-22-12-11-20(14-23(22)31-4-2)29-25-24-21(15-32-26(24)28-16-27-25)19-10-9-17-7-5-6-8-18(17)13-19/h9-16H,3-8H2,1-2H3,(H,27,28,29)
InChIKeyHMGSFXPTUPFOLC-UHFFFAOYSA-N
MW445.59 g/mol
LogP6.78
Rot. Bonds7

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

N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 28505249) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID28505249
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC NameN-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)cc1OCC
InChIInChI=1S/C26H27N3O2S/c1-3-30-22-12-11-20(14-23(22)31-4-2)29-25-24-21(15-32-26(24)28-16-27-25)19-10-9-17-7-5-6-8-18(17)13-19/h9-16H,3-8H2,1-2H3,(H,27,28,29)
InChIKeyHMGSFXPTUPFOLC-UHFFFAOYSA-N
XLogP6.78
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 21011783
4-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012326
2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011492
N-(2-chloro-4,6-dimethylphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 110659949
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7636559
4-ethylsulfonyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21011851
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635991
2-methyl-2-[[5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28843697
N-(3,4-dimethoxyphenyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 7636536
5-(3,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010561
5-(3,4-dimethylphenyl)-N-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635985
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 20964581

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine (CID 28505249) is N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine is CCOc1ccc(Nc2ncnc3scc(-c4ccc5c(c4)CCCC5)c23)cc1OCC.
What is the InChIKey of N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is HMGSFXPTUPFOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-3-30-22-12-11-20(14-23(22)31-4-2)29-25-24-21(15-32-26(24)28-16-27-25)19-10-9-17-7-5-6-8-18(17)13-19/h9-16H,3-8H2,1-2H3,(H,27,28,29).
What are the key properties of N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine?
N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 445.59 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethoxyphenyl)-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 28505249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).