(E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide

C37H39N9O3S — CID 90364161

About (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide

(E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide (PubChem CID 90364161) has the molecular formula C37H39N9O3S and a molecular weight of 689.85 g/mol. Its IUPAC name is (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
• PubChem CID: 90364161
• Molecular Formula: C37H39N9O3S
• Molecular Weight: 689.85 g/mol
• Exact Mass: 689.29
• IUPAC Name: (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide
• SMILES: CN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5N(C)C)OCO6)nc5c(N)nccc54)ccc3c2)CC1
• InChI: InChI=1S/C37H39N9O3S/c1-43(2)30-20-31-32(49-23-48-31)21-33(30)50-37-42-34-29(9-11-40-35(34)39)46(37)12-4-10-41-36(47)27(22-38)18-24-5-6-26-19-28(8-7-25(26)17-24)45-15-13-44(3)14-16-45/h5-9,11,17-21H,4,10,12-16,23H2,1-3H3,(H2,39,40)(H,41,47)/b27-18+
• InChIKey: LYRBNZBVUBEQBA-OVVQPSECSA-N
• XLogP: 4.98
• TPSA: 137.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.85
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide (CID 90364161) is (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide is CN1CCN(c2ccc3cc(/C=C(\C#N)C(=O)NCCCn4c(Sc5cc6c(cc5N(C)C)OCO6)nc5c(N)nccc54)ccc3c2)CC1.

What is the InChIKey of (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

The InChIKey is LYRBNZBVUBEQBA-OVVQPSECSA-N. The full InChI is InChI=1S/C37H39N9O3S/c1-43(2)30-20-31-32(49-23-48-31)21-33(30)50-37-42-34-29(9-11-40-35(34)39)46(37)12-4-10-41-36(47)27(22-38)18-24-5-6-26-19-28(8-7-25(26)17-24)45-15-13-44(3)14-16-45/h5-9,11,17-21H,4,10,12-16,23H2,1-3H3,(H2,39,40)(H,41,47)/b27-18+.

What are the key properties of (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide?

(E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide has a molecular weight of 689.85 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[4-amino-2-[[6-(dimethylamino)-1,3-benzodioxol-5-yl]sulfanyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-cyano-3-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 90364161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).