(Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide

C35H46N6OS — CID 135294554

About (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide

(Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide (PubChem CID 135294554) has the molecular formula C35H46N6OS and a molecular weight of 598.86 g/mol. Its IUPAC name is (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide
• PubChem CID: 135294554
• Molecular Formula: C35H46N6OS
• Molecular Weight: 598.86 g/mol
• Exact Mass: 598.35
• IUPAC Name: (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide
• SMILES: C/C=C(\SC(=C(C)C)C(C)(C)C)C(=O)NCc1ccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cn3)c2)cc1C
• InChI: InChI=1S/C35H46N6OS/c1-9-30(43-33(24(2)3)35(5,6)7)34(42)38-22-28-11-10-26(20-25(28)4)27-14-15-36-32(21-27)39-31-13-12-29(23-37-31)41-18-16-40(8)17-19-41/h9-15,20-21,23H,16-19,22H2,1-8H3,(H,38,42)(H,36,37,39)/b30-9-
• InChIKey: BQRHNAVOELUCAG-LZWSGYTISA-N
• XLogP: 7.54
• TPSA: 73.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.86
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide?

The IUPAC name of (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide (CID 135294554) is (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide.

What is the SMILES notation for (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide?

The canonical SMILES for (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide is C/C=C(\SC(=C(C)C)C(C)(C)C)C(=O)NCc1ccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cn3)c2)cc1C.

What is the InChIKey of (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide?

The InChIKey is BQRHNAVOELUCAG-LZWSGYTISA-N. The full InChI is InChI=1S/C35H46N6OS/c1-9-30(43-33(24(2)3)35(5,6)7)34(42)38-22-28-11-10-26(20-25(28)4)27-14-15-36-32(21-27)39-31-13-12-29(23-37-31)41-18-16-40(8)17-19-41/h9-15,20-21,23H,16-19,22H2,1-8H3,(H,38,42)(H,36,37,39)/b30-9-.

What are the key properties of (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide?

(Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide has a molecular weight of 598.86 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]phenyl]methyl]-2-(2,4,4-trimethylpent-2-en-3-ylsulfanyl)but-2-enamide is sourced from PubChem (CID 135294554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).