N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C29H31F3N6S — CID 117079572

IUPACN-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(-c2csc3ccccc23)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C29H31F3N6S/c1-18(2)38(19(3)4)14-13-33-27-25-28(36-26(35-27)23-16-39-24-8-6-5-7-22(23)24)37(17-34-25)15-20-9-11-21(12-10-20)29(30,31)32/h5-12,16-19H,13-15H2,1-4H3,(H,33,35,36)
InChIKeyBPUXHQFQKXKYMG-UHFFFAOYSA-N
MW552.67 g/mol
LogP7.31
Rot. Bonds9

About N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 117079572) has the molecular formula C29H31F3N6S and a molecular weight of 552.67 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID117079572
Molecular FormulaC29H31F3N6S
Molecular Weight552.67 g/mol
Exact Mass552.23
IUPAC NameN-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1nc(-c2csc3ccccc23)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C
InChIInChI=1S/C29H31F3N6S/c1-18(2)38(19(3)4)14-13-33-27-25-28(36-26(35-27)23-16-39-24-8-6-5-7-22(23)24)37(17-34-25)15-20-9-11-21(12-10-20)29(30,31)32/h5-12,16-19H,13-15H2,1-4H3,(H,33,35,36)
InChIKeyBPUXHQFQKXKYMG-UHFFFAOYSA-N
XLogP7.31
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 117079572) is N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1nc(-c2csc3ccccc23)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1)C(C)C.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is BPUXHQFQKXKYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6S/c1-18(2)38(19(3)4)14-13-33-27-25-28(36-26(35-27)23-16-39-24-8-6-5-7-22(23)24)37(17-34-25)15-20-9-11-21(12-10-20)29(30,31)32/h5-12,16-19H,13-15H2,1-4H3,(H,33,35,36).
What are the key properties of N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 552.67 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 117079572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).