2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine

C29H29N3S — CID 171742112

IUPAC2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine
SMILESCC(C)Cc1cnc2sc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4)ncn3)cc2c1
InChIInChI=1S/C29H29N3S/c1-18(2)10-19-11-22-14-27(33-28(22)30-16-19)26-15-25(31-17-32-26)21-12-20-8-6-7-9-23(20)24(13-21)29(3,4)5/h6-9,11-18H,10H2,1-5H3
InChIKeyJHHOUVXWHRFNTL-UHFFFAOYSA-N
MW451.64 g/mol
LogP8.07
Rot. Bonds4

About 2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine

2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine (PubChem CID 171742112) has the molecular formula C29H29N3S and a molecular weight of 451.64 g/mol. Its IUPAC name is 2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine.

Molecular Properties

Compound Name2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine
PubChem CID171742112
Molecular FormulaC29H29N3S
Molecular Weight451.64 g/mol
Exact Mass451.21
IUPAC Name2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine
SMILESCC(C)Cc1cnc2sc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4)ncn3)cc2c1
InChIInChI=1S/C29H29N3S/c1-18(2)10-19-11-22-14-27(33-28(22)30-16-19)26-15-25(31-17-32-26)21-12-20-8-6-7-9-23(20)24(13-21)29(3,4)5/h6-9,11-18H,10H2,1-5H3
InChIKeyJHHOUVXWHRFNTL-UHFFFAOYSA-N
XLogP8.07
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine
CID 171741518
3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine
CID 171741244
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-5-(2-methylpropyl)thieno[3,2-b]pyridine
CID 171741379
7-(4-tert-butylnaphthalen-2-yl)-2-[5-(2-methylpropyl)-1-benzofuran-2-yl]thieno[2,3-c]pyridine
CID 171718506
7-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzothiophen-5-yl]thieno[2,3-c]pyridine
CID 171717762
7-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-3-(2-methylpropyl)furo[3,2-c]pyridine
CID 171741895
4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741885
4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
CID 156665477
7-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-5,6-dihydro-1,8-phenanthroline
CID 171450261
4-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-5-yl]thieno[3,2-c]pyridine
CID 171718083
7-(4-tert-butylnaphthalen-2-yl)-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-6-yl]thieno[2,3-c]pyridine
CID 171718089

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine?
The IUPAC name of 2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine (CID 171742112) is 2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine.
What is the SMILES notation for 2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine?
The canonical SMILES for 2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine is CC(C)Cc1cnc2sc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4)ncn3)cc2c1.
What is the InChIKey of 2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine?
The InChIKey is JHHOUVXWHRFNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3S/c1-18(2)10-19-11-22-14-27(33-28(22)30-16-19)26-15-25(31-17-32-26)21-12-20-8-6-7-9-23(20)24(13-21)29(3,4)5/h6-9,11-18H,10H2,1-5H3.
What are the key properties of 2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine?
2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine has a molecular weight of 451.64 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine is sourced from PubChem (CID 171742112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).