4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine

C34H38N2S — CID 164932074

IUPAC4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine
SMILES[2H]c1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2sc(-c3c(C)cc(CC(C)(C)C)cc3C)c(C)c2n1
InChIInChI=1S/C34H38N2S/c1-20-14-23(18-33(4,5)6)15-21(2)28(20)31-22(3)29-32(37-31)30(36-19-35-29)25-16-24-12-10-11-13-26(24)27(17-25)34(7,8)9/h10-17,19H,18H2,1-9H3/i19D
InChIKeyMMGIIEYMHJVCTR-YUIGOLOMSA-N
MW507.77 g/mol
LogP9.99
Rot. Bonds3

About 4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine

4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine (PubChem CID 164932074) has the molecular formula C34H38N2S and a molecular weight of 507.77 g/mol. Its IUPAC name is 4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine
PubChem CID164932074
Molecular FormulaC34H38N2S
Molecular Weight507.77 g/mol
Exact Mass507.28
IUPAC Name4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine
SMILES[2H]c1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2sc(-c3c(C)cc(CC(C)(C)C)cc3C)c(C)c2n1
InChIInChI=1S/C34H38N2S/c1-20-14-23(18-33(4,5)6)15-21(2)28(20)31-22(3)29-32(37-31)30(36-19-35-29)25-16-24-12-10-11-13-26(24)27(17-25)34(7,8)9/h10-17,19H,18H2,1-9H3/i19D
InChIKeyMMGIIEYMHJVCTR-YUIGOLOMSA-N
XLogP9.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.77
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine?
The IUPAC name of 4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine (CID 164932074) is 4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine?
The canonical SMILES for 4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine is [2H]c1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2sc(-c3c(C)cc(CC(C)(C)C)cc3C)c(C)c2n1.
What is the InChIKey of 4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine?
The InChIKey is MMGIIEYMHJVCTR-YUIGOLOMSA-N. The full InChI is InChI=1S/C34H38N2S/c1-20-14-23(18-33(4,5)6)15-21(2)28(20)31-22(3)29-32(37-31)30(36-19-35-29)25-16-24-12-10-11-13-26(24)27(17-25)34(7,8)9/h10-17,19H,18H2,1-9H3/i19D.
What are the key properties of 4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine?
4-(4-tert-butylnaphthalen-2-yl)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine has a molecular weight of 507.77 g/mol, XLogP of 9.99, 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)-2-deuterio-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 164932074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).