1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

C30H35N9O2 — CID 168992009

About 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile

1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 168992009) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• PubChem CID: 168992009
• Molecular Formula: C30H35N9O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.29
• IUPAC Name: 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile
• SMILES: C=N/C(C)=C\C=C(/C)Nc1cc2ncn(-c3ccc(C(C)O)c(-n4nc(C#N)cc4C)n3)c2cc1OCCN(C)C
• InChI: InChI=1S/C30H35N9O2/c1-19(32-5)8-9-20(2)34-26-15-25-27(16-28(26)41-13-12-37(6)7)38(18-33-25)29-11-10-24(22(4)40)30(35-29)39-21(3)14-23(17-31)36-39/h8-11,14-16,18,22,34,40H,5,12-13H2,1-4,6-7H3/b19-8-,20-9+
• InChIKey: DUWSNTGYBLBASL-CQXXYOPLSA-N
• XLogP: 4.70
• TPSA: 129.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The IUPAC name of 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile (CID 168992009) is 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The canonical SMILES for 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is C=N/C(C)=C\C=C(/C)Nc1cc2ncn(-c3ccc(C(C)O)c(-n4nc(C#N)cc4C)n3)c2cc1OCCN(C)C.

What is the InChIKey of 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

The InChIKey is DUWSNTGYBLBASL-CQXXYOPLSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-19(32-5)8-9-20(2)34-26-15-25-27(16-28(26)41-13-12-37(6)7)38(18-33-25)29-11-10-24(22(4)40)30(35-29)39-21(3)14-23(17-31)36-39/h8-11,14-16,18,22,34,40H,5,12-13H2,1-4,6-7H3/b19-8-,20-9+.

What are the key properties of 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile?

1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 553.67 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-[2-(dimethylamino)ethoxy]-5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-(1-hydroxyethyl)-2-pyridinyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 168992009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).