4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine

C37H39N6O8S2- — CID 155384740

About 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine

4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine (PubChem CID 155384740) has the molecular formula C37H39N6O8S2- and a molecular weight of 759.89 g/mol. Its IUPAC name is 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine
• PubChem CID: 155384740
• Molecular Formula: C37H39N6O8S2-
• Molecular Weight: 759.89 g/mol
• Exact Mass: 759.23
• IUPAC Name: 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine
• SMILES: COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CNS(=O)[O-])c4OC)c4ccccc34)n2)cc(S(=O)(=O)C2CC2)c1
• InChI: InChI=1S/C37H40N6O8S2/c1-37(2,3)23-16-22(21-39-52(45)46)34(50-5)31(17-23)42-36(44)41-30-12-13-32(29-9-7-6-8-28(29)30)51-33-14-15-38-35(43-33)40-24-18-25(49-4)20-27(19-24)53(47,48)26-10-11-26/h6-9,12-20,26,39H,10-11,21H2,1-5H3,(H,45,46)(H,38,40,43)(H2,41,42,44)/p-1
• InChIKey: VHBWZQYMPQOFBW-UHFFFAOYSA-M
• XLogP: 6.94
• TPSA: 192.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.89
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine?

The IUPAC name of 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine (CID 155384740) is 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine.

What is the SMILES notation for 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine?

The canonical SMILES for 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(CNS(=O)[O-])c4OC)c4ccccc34)n2)cc(S(=O)(=O)C2CC2)c1.

What is the InChIKey of 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine?

The InChIKey is VHBWZQYMPQOFBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H40N6O8S2/c1-37(2,3)23-16-22(21-39-52(45)46)34(50-5)31(17-23)42-36(44)41-30-12-13-32(29-9-7-6-8-28(29)30)51-33-14-15-38-35(43-33)40-24-18-25(49-4)20-27(19-24)53(47,48)26-10-11-26/h6-9,12-20,26,39H,10-11,21H2,1-5H3,(H,45,46)(H,38,40,43)(H2,41,42,44)/p-1.

What are the key properties of 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine?

4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine has a molecular weight of 759.89 g/mol, XLogP of 6.94, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-tert-butyl-2-methoxy-3-[(sulfinatoamino)methyl]phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-(3-cyclopropylsulfonyl-5-methoxyanilino)pyrimidine is sourced from PubChem (CID 155384740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).