2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H32ClN5O3S — CID 127032122

About 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 127032122) has the molecular formula C26H32ClN5O3S and a molecular weight of 530.09 g/mol. Its IUPAC name is 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 127032122
• Molecular Formula: C26H32ClN5O3S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C
• InChI: InChI=1S/C26H32ClN5O3S/c1-15(2)36(33,34)22-9-7-6-8-19(22)30-24-18(27)14-29-25(32-24)31-20-12-16-10-11-23(28)26(3,4)17(16)13-21(20)35-5/h6-9,12-15,23H,10-11,28H2,1-5H3,(H2,29,30,31,32)
• InChIKey: WMLFTPJTSQTLNL-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 127032122) is 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C.

What is the InChIKey of 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is WMLFTPJTSQTLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3S/c1-15(2)36(33,34)22-9-7-6-8-19(22)30-24-18(27)14-29-25(32-24)31-20-12-16-10-11-23(28)26(3,4)17(16)13-21(20)35-5/h6-9,12-15,23H,10-11,28H2,1-5H3,(H2,29,30,31,32).

What are the key properties of 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 530.09 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 127032122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).