3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

C30H41N7O4S — CID 143110785

About 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide

3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (PubChem CID 143110785) has the molecular formula C30H41N7O4S and a molecular weight of 595.77 g/mol. Its IUPAC name is 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
• PubChem CID: 143110785
• Molecular Formula: C30H41N7O4S
• Molecular Weight: 595.77 g/mol
• Exact Mass: 595.29
• IUPAC Name: 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
• SMILES: CNCCc1ccc(/C(N)=C/N(N)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2C)cn1
• InChI: InChI=1S/C30H41N7O4S/c1-19-8-9-20(14-27(19)37(32)18-24(31)21-10-11-23(34-17-21)12-13-33-5)29(38)35-25-15-22(30(2,3)4)16-26(28(25)41-6)36-42(7,39)40/h8-11,14-18,33,36H,12-13,31-32H2,1-7H3,(H,35,38)/b24-18-
• InChIKey: OKNPDMDQAFSJBS-MOHJPFBDSA-N
• XLogP: 3.72
• TPSA: 164.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.77
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The IUPAC name of 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide (CID 143110785) is 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The canonical SMILES for 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is CNCCc1ccc(/C(N)=C/N(N)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)ccc2C)cn1.

What is the InChIKey of 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

The InChIKey is OKNPDMDQAFSJBS-MOHJPFBDSA-N. The full InChI is InChI=1S/C30H41N7O4S/c1-19-8-9-20(14-27(19)37(32)18-24(31)21-10-11-23(34-17-21)12-13-33-5)29(38)35-25-15-22(30(2,3)4)16-26(28(25)41-6)36-42(7,39)40/h8-11,14-18,33,36H,12-13,31-32H2,1-7H3,(H,35,38)/b24-18-.

What are the key properties of 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide?

3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide has a molecular weight of 595.77 g/mol, XLogP of 3.72, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[amino-[(Z)-2-amino-2-[6-[2-(methylamino)ethyl]-3-pyridinyl]ethenyl]amino]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide is sourced from PubChem (CID 143110785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).