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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide

C54H63Cl2F3N10O7S2 — CID 159326341

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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide

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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 159326341) has the molecular formula C54H63Cl2F3N10O7S2 and a molecular weight of 1156.19 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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide.

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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 159326341
• Molecular Formula: C54H63Cl2F3N10O7S2
• Molecular Weight: 1156.19 g/mol
• Exact Mass: 1154.37
• 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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(NC(=O)C(F)(F)F)C2(C)C
• InChI: InChI=1S/C28H31ClF3N5O4S.C26H32ClN5O3S/c1-15(2)42(39,40)22-9-7-6-8-19(22)34-24-18(29)14-33-26(37-24)35-20-12-16-10-11-23(36-25(38)28(30,31)32)27(3,4)17(16)13-21(20)41-5;1-15(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,10-11H2,1-5H3,(H,36,38)(H2,33,34,35,37);6-9,12-15,23H,10-11,28H2,1-5H3,(H2,29,30,31,32)
• InChIKey: LEKIEKHEURVJNX-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 241.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1156.19
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide?

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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide (CID 159326341) 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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide.

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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide?

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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(N)C2(C)C.COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC(NC(=O)C(F)(F)F)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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide?

The InChIKey is LEKIEKHEURVJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3N5O4S.C26H32ClN5O3S/c1-15(2)42(39,40)22-9-7-6-8-19(22)34-24-18(29)14-33-26(37-24)35-20-12-16-10-11-23(36-25(38)28(30,31)32)27(3,4)17(16)13-21(20)41-5;1-15(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,10-11H2,1-5H3,(H,36,38)(H2,33,34,35,37);6-9,12-15,23H,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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide?

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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 1156.19 g/mol, XLogP of 11.44, 15 rotatable bonds, 6 hydrogen bond donors, and 16 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;N-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159326341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).