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

C28H35ClN6O3S — CID 158156752

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

2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide (PubChem CID 158156752) has the molecular formula C28H35ClN6O3S and a molecular weight of 571.15 g/mol. Its IUPAC name is 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide
• PubChem CID: 158156752
• Molecular Formula: C28H35ClN6O3S
• Molecular Weight: 571.15 g/mol
• Exact Mass: 570.22
• IUPAC Name: 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide
• SMILES: [H]/N=C(\N)CC1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1(C)C
• InChI: InChI=1S/C28H35ClN6O3S/c1-16(2)39(36,37)24-9-7-6-8-21(24)33-26-20(29)15-32-27(35-26)34-22-12-17-10-11-18(13-25(30)31)28(3,4)19(17)14-23(22)38-5/h6-9,12,14-16,18H,10-11,13H2,1-5H3,(H3,30,31)(H2,32,33,34,35)
• InChIKey: ZMWPQMTZFGFDNR-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 143.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.15
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide?

The IUPAC name of 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide (CID 158156752) is 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide.

What is the SMILES notation for 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide?

The canonical SMILES for 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide is [H]/N=C(\N)CC1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1(C)C.

What is the InChIKey of 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide?

The InChIKey is ZMWPQMTZFGFDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O3S/c1-16(2)39(36,37)24-9-7-6-8-21(24)33-26-20(29)15-32-27(35-26)34-22-12-17-10-11-18(13-25(30)31)28(3,4)19(17)14-23(22)38-5/h6-9,12,14-16,18H,10-11,13H2,1-5H3,(H3,30,31)(H2,32,33,34,35).

What are the key properties of 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide?

2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide has a molecular weight of 571.15 g/mol, XLogP of 5.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-7-methoxy-1,1-dimethyl-3,4-dihydro-2H-naphthalen-2-yl]ethanimidamide is sourced from PubChem (CID 158156752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).