4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine

C38H42N2S — CID 163430215

IUPAC4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine
SMILESCc1c(-c2ccc(C3CCC4(CCCCC4)CC3)cc2)sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc12
InChIInChI=1S/C38H42N2S/c1-25-33-36(34(40-24-39-33)30-22-29-10-6-7-11-31(29)32(23-30)37(2,3)4)41-35(25)28-14-12-26(13-15-28)27-16-20-38(21-17-27)18-8-5-9-19-38/h6-7,10-15,22-24,27H,5,8-9,16-21H2,1-4H3
InChIKeyYCQPMPUMHZESKS-UHFFFAOYSA-N
MW558.84 g/mol
LogP11.39
Rot. Bonds3

About 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine

4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine (PubChem CID 163430215) has the molecular formula C38H42N2S and a molecular weight of 558.84 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine
PubChem CID163430215
Molecular FormulaC38H42N2S
Molecular Weight558.84 g/mol
Exact Mass558.31
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine
SMILESCc1c(-c2ccc(C3CCC4(CCCCC4)CC3)cc2)sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc12
InChIInChI=1S/C38H42N2S/c1-25-33-36(34(40-24-39-33)30-22-29-10-6-7-11-31(29)32(23-30)37(2,3)4)41-35(25)28-14-12-26(13-15-28)27-16-20-38(21-17-27)18-8-5-9-19-38/h6-7,10-15,22-24,27H,5,8-9,16-21H2,1-4H3
InChIKeyYCQPMPUMHZESKS-UHFFFAOYSA-N
XLogP11.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylnaphthalen-2-yl)-6-(3,4-dimethyl-5-phenylthiophen-2-yl)-7-methylthieno[3,2-d]pyrimidine
CID 163493015
1-(4-tert-butylnaphthalen-2-yl)-8-spiro[5.5]undecan-3-yl-[1]benzothiolo[2,3-c]pyridine
CID 154599302
4-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dimethyl-1-benzosilol-5-yl)-7-methylthieno[3,2-d]pyrimidine
CID 176748895
15-(4-tert-butylnaphthalen-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene
CID 171581251
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,8-pentamethyl-9-(3,3,3-trifluoro-2,2-dimethylpropyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170678824
4-(4-tert-butylnaphthalen-2-yl)-7-isocyano-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 164783347
7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-4-(4-tert-butylnaphthalen-2-yl)-6-methylthieno[3,2-d]pyrimidine
CID 171578898
[4-[7-(4-tert-butylnaphthalen-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]phenyl]-triethylsilane
CID 163651391
7-(4-tert-butylnaphthalen-2-yl)-5-deuterio-3-methyl-2-[4-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]phenyl]thieno[2,3-c]pyridine
CID 164932068
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
dicyclohexyl-methyl-[7-methyl-4-(4-trimethylsilylnaphthalen-2-yl)thieno[3,2-d]pyrimidin-6-yl]silane
CID 176855311
4-(4-tert-butylnaphthalen-2-yl)-7-(3-fluoropropyl)-6-methyl-[1]benzothiolo[3,2-d]pyrimidine
CID 176623383

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine (CID 163430215) is 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine is Cc1c(-c2ccc(C3CCC4(CCCCC4)CC3)cc2)sc2c(-c3cc(C(C)(C)C)c4ccccc4c3)ncnc12.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine?
The InChIKey is YCQPMPUMHZESKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2S/c1-25-33-36(34(40-24-39-33)30-22-29-10-6-7-11-31(29)32(23-30)37(2,3)4)41-35(25)28-14-12-26(13-15-28)27-16-20-38(21-17-27)18-8-5-9-19-38/h6-7,10-15,22-24,27H,5,8-9,16-21H2,1-4H3.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine?
4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine has a molecular weight of 558.84 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylnaphthalen-2-yl)-7-methyl-6-(4-spiro[5.5]undecan-3-ylphenyl)thieno[3,2-d]pyrimidine is sourced from PubChem (CID 163430215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).