2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

C31H39N5OS2 — CID 138721364

About 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 138721364) has the molecular formula C31H39N5OS2 and a molecular weight of 561.82 g/mol. Its IUPAC name is 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 138721364
• Molecular Formula: C31H39N5OS2
• Molecular Weight: 561.82 g/mol
• Exact Mass: 561.26
• IUPAC Name: 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2nc(Nc3ccccc3SC(C)C)c3sccc3n2)c(OC(C)C)cc1C1CCN(C)CC1
• InChI: InChI=1S/C31H39N5OS2/c1-19(2)37-27-18-23(22-11-14-36(6)15-12-22)21(5)17-26(27)34-31-33-25-13-16-38-29(25)30(35-31)32-24-9-7-8-10-28(24)39-20(3)4/h7-10,13,16-20,22H,11-12,14-15H2,1-6H3,(H2,32,33,34,35)
• InChIKey: VVQRUUJXUZQBQO-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.82
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 138721364) is 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3ccccc3SC(C)C)c3sccc3n2)c(OC(C)C)cc1C1CCN(C)CC1.

What is the InChIKey of 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is VVQRUUJXUZQBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5OS2/c1-19(2)37-27-18-23(22-11-14-36(6)15-12-22)21(5)17-26(27)34-31-33-25-13-16-38-29(25)30(35-31)32-24-9-7-8-10-28(24)39-20(3)4/h7-10,13,16-20,22H,11-12,14-15H2,1-6H3,(H2,32,33,34,35).

What are the key properties of 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?

2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 561.82 g/mol, XLogP of 8.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 138721364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).