N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine

C46H57N9OS2 — CID 169179601

About N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine

N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine (PubChem CID 169179601) has the molecular formula C46H57N9OS2 and a molecular weight of 816.16 g/mol. Its IUPAC name is N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine
• PubChem CID: 169179601
• Molecular Formula: C46H57N9OS2
• Molecular Weight: 816.16 g/mol
• Exact Mass: 815.41
• IUPAC Name: N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine
• SMILES: C=C1c2cc(CN3CCC[C@H](C)C3)cc(SC)c2CN1c1cc(C2(Cc3nncn3C)CCC2)cc(N(CC)Cc2ccc(NSc3ccccc3NOC)cc2)n1
• InChI: InChI=1S/C46H57N9OS2/c1-7-54(29-34-15-17-37(18-16-34)51-58-41-14-9-8-13-40(41)50-56-5)43-24-36(46(19-11-20-46)26-45-49-47-31-52(45)4)25-44(48-43)55-30-39-38(33(55)3)22-35(23-42(39)57-6)28-53-21-10-12-32(2)27-53/h8-9,13-18,22-25,31-32,50-51H,3,7,10-12,19-21,26-30H2,1-2,4-6H3/t32-/m0/s1
• InChIKey: QWIZNFISJQRKTP-YTTGMZPUSA-N
• XLogP: 9.94
• TPSA: 86.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.16
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine?

The IUPAC name of N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine (CID 169179601) is N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine.

What is the SMILES notation for N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine?

The canonical SMILES for N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine is C=C1c2cc(CN3CCC[C@H](C)C3)cc(SC)c2CN1c1cc(C2(Cc3nncn3C)CCC2)cc(N(CC)Cc2ccc(NSc3ccccc3NOC)cc2)n1.

What is the InChIKey of N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine?

The InChIKey is QWIZNFISJQRKTP-YTTGMZPUSA-N. The full InChI is InChI=1S/C46H57N9OS2/c1-7-54(29-34-15-17-37(18-16-34)51-58-41-14-9-8-13-40(41)50-56-5)43-24-36(46(19-11-20-46)26-45-49-47-31-52(45)4)25-44(48-43)55-30-39-38(33(55)3)22-35(23-42(39)57-6)28-53-21-10-12-32(2)27-53/h8-9,13-18,22-25,31-32,50-51H,3,7,10-12,19-21,26-30H2,1-2,4-6H3/t32-/m0/s1.

What are the key properties of N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine?

N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine has a molecular weight of 816.16 g/mol, XLogP of 9.94, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[4-[[2-(methoxyamino)phenyl]sulfanylamino]phenyl]methyl]-6-[3-methylidene-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-1H-isoindol-2-yl]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]pyridin-2-amine is sourced from PubChem (CID 169179601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).