N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide

C26H31N9O — CID 127051146

IUPACN-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21
InChIInChI=1S/C26H31N9O/c1-3-23(36)28-11-6-12-34-22-8-5-4-7-20(22)32-26(34)24-25(27)29-16-21(31-24)18-15-30-35(17-18)19-9-13-33(2)14-10-19/h3-5,7-8,15-17,19H,1,6,9-14H2,2H3,(H2,27,29)(H,28,36)
InChIKeyAZZKJMUTEWPEPO-UHFFFAOYSA-N
MW485.60 g/mol
LogP2.90
Rot. Bonds8

About N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide

N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide (PubChem CID 127051146) has the molecular formula C26H31N9O and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide
PubChem CID127051146
Molecular FormulaC26H31N9O
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC NameN-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21
InChIInChI=1S/C26H31N9O/c1-3-23(36)28-11-6-12-34-22-8-5-4-7-20(22)32-26(34)24-25(27)29-16-21(31-24)18-15-30-35(17-18)19-9-13-33(2)14-10-19/h3-5,7-8,15-17,19H,1,6,9-14H2,2H3,(H2,27,29)(H,28,36)
InChIKeyAZZKJMUTEWPEPO-UHFFFAOYSA-N
XLogP2.90
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide (CID 127051146) is N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide is C=CC(=O)NCCCn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21.
What is the InChIKey of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide?
The InChIKey is AZZKJMUTEWPEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O/c1-3-23(36)28-11-6-12-34-22-8-5-4-7-20(22)32-26(34)24-25(27)29-16-21(31-24)18-15-30-35(17-18)19-9-13-33(2)14-10-19/h3-5,7-8,15-17,19H,1,6,9-14H2,2H3,(H2,27,29)(H,28,36).
What are the key properties of N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide?
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide has a molecular weight of 485.60 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]propyl]prop-2-enamide is sourced from PubChem (CID 127051146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).