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

C25H29N9O — CID 127052082

IUPACN-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21
InChIInChI=1S/C25H29N9O/c1-3-22(35)27-10-13-33-21-7-5-4-6-19(21)31-25(33)23-24(26)28-15-20(30-23)17-14-29-34(16-17)18-8-11-32(2)12-9-18/h3-7,14-16,18H,1,8-13H2,2H3,(H2,26,28)(H,27,35)
InChIKeyZRUKPUSUZXGTPC-UHFFFAOYSA-N
MW471.57 g/mol
LogP2.51
Rot. Bonds7

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

N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide (PubChem CID 127052082) has the molecular formula C25H29N9O and a molecular weight of 471.57 g/mol. Its IUPAC name is N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide
PubChem CID127052082
Molecular FormulaC25H29N9O
Molecular Weight471.57 g/mol
Exact Mass471.25
IUPAC NameN-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21
InChIInChI=1S/C25H29N9O/c1-3-22(35)27-10-13-33-21-7-5-4-6-19(21)31-25(33)23-24(26)28-15-20(30-23)17-14-29-34(16-17)18-8-11-32(2)12-9-18/h3-7,14-16,18H,1,8-13H2,2H3,(H2,26,28)(H,27,35)
InChIKeyZRUKPUSUZXGTPC-UHFFFAOYSA-N
XLogP2.51
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide (CID 127052082) is N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide is C=CC(=O)NCCn1c(-c2nc(-c3cnn(C4CCN(C)CC4)c3)cnc2N)nc2ccccc21.
What is the InChIKey of N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide?
The InChIKey is ZRUKPUSUZXGTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O/c1-3-22(35)27-10-13-33-21-7-5-4-6-19(21)31-25(33)23-24(26)28-15-20(30-23)17-14-29-34(16-17)18-8-11-32(2)12-9-18/h3-7,14-16,18H,1,8-13H2,2H3,(H2,26,28)(H,27,35).
What are the key properties of N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide?
N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide has a molecular weight of 471.57 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 127052082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).