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

C29H29N3S — CID 171741244

IUPAC3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine
SMILESCC(C)Cc1cc2scc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4)ncn3)c2cn1
InChIInChI=1S/C29H29N3S/c1-18(2)10-21-13-28-23(15-30-21)24(16-33-28)27-14-26(31-17-32-27)20-11-19-8-6-7-9-22(19)25(12-20)29(3,4)5/h6-9,11-18H,10H2,1-5H3
InChIKeyBOZQUGUSSACNJH-UHFFFAOYSA-N
MW451.64 g/mol
LogP8.07
Rot. Bonds4

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

3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine (PubChem CID 171741244) has the molecular formula C29H29N3S and a molecular weight of 451.64 g/mol. Its IUPAC name is 3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine.

Molecular Properties

Compound Name3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine
PubChem CID171741244
Molecular FormulaC29H29N3S
Molecular Weight451.64 g/mol
Exact Mass451.21
IUPAC Name3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine
SMILESCC(C)Cc1cc2scc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4)ncn3)c2cn1
InChIInChI=1S/C29H29N3S/c1-18(2)10-21-13-28-23(15-30-21)24(16-33-28)27-14-26(31-17-32-27)20-11-19-8-6-7-9-22(19)25(12-20)29(3,4)5/h6-9,11-18H,10H2,1-5H3
InChIKeyBOZQUGUSSACNJH-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-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-5-(2-methylpropyl)thieno[2,3-b]pyridine
CID 171742112
7-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-3-(2-methylpropyl)furo[3,2-c]pyridine
CID 171741895
2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-5-(2-methylpropyl)thieno[3,2-b]pyridine
CID 171741379
4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741885
2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine
CID 171741518
7-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(2-methylpropyl)thieno[3,2-b]pyridine
CID 171741407
4-(1-benzofuran-7-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171742214
4-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-7-(2-methylpropyl)furo[2,3-c]pyridine
CID 171741748
4-(4-tert-butylnaphthalen-2-yl)-6-[5-[4-(2,2-dimethylpropyl)phenyl]-2-methylthiophen-3-yl]pyrimidine
CID 156665477
2-(4-tert-butylnaphthalen-2-yl)-4-[3-(2-methylpropyl)-1-benzofuran-5-yl]pyridine
CID 171741679
4-(1-benzofuran-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741463
6-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]furo[2,3-b]pyridine
CID 171741459

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine?
The IUPAC name of 3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine (CID 171741244) is 3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine.
What is the SMILES notation for 3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine?
The canonical SMILES for 3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine is CC(C)Cc1cc2scc(-c3cc(-c4cc(C(C)(C)C)c5ccccc5c4)ncn3)c2cn1.
What is the InChIKey of 3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine?
The InChIKey is BOZQUGUSSACNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3S/c1-18(2)10-21-13-28-23(15-30-21)24(16-33-28)27-14-26(31-17-32-27)20-11-19-8-6-7-9-22(19)25(12-20)29(3,4)5/h6-9,11-18H,10H2,1-5H3.
What are the key properties of 3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine?
3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]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 3-[6-(4-tert-butylnaphthalen-2-yl)pyrimidin-4-yl]-6-(2-methylpropyl)thieno[3,2-c]pyridine is sourced from PubChem (CID 171741244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).