N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

C26H31N5O2 — CID 54767668

IUPACN-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESCCCC(O)C#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1
InChIInChI=1S/C26H31N5O2/c1-4-5-22(32)13-12-21-16-31-23(15-28-25(31)24(29-21)27-14-17(2)3)18-6-8-19(9-7-18)26(33)30-20-10-11-20/h6-9,15-17,20,22,32H,4-5,10-11,14H2,1-3H3,(H,27,29)(H,30,33)
InChIKeyDYCTVEIJZLRMRC-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.87
Rot. Bonds8

About N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide

N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide (PubChem CID 54767668) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
PubChem CID54767668
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
SMILESCCCC(O)C#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1
InChIInChI=1S/C26H31N5O2/c1-4-5-22(32)13-12-21-16-31-23(15-28-25(31)24(29-21)27-14-17(2)3)18-6-8-19(9-7-18)26(33)30-20-10-11-20/h6-9,15-17,20,22,32H,4-5,10-11,14H2,1-3H3,(H,27,29)(H,30,33)
InChIKeyDYCTVEIJZLRMRC-UHFFFAOYSA-N
XLogP3.87
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide (CID 54767668) is N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide is CCCC(O)C#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1.
What is the InChIKey of N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
The InChIKey is DYCTVEIJZLRMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-4-5-22(32)13-12-21-16-31-23(15-28-25(31)24(29-21)27-14-17(2)3)18-6-8-19(9-7-18)26(33)30-20-10-11-20/h6-9,15-17,20,22,32H,4-5,10-11,14H2,1-3H3,(H,27,29)(H,30,33).
What are the key properties of N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide?
N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide has a molecular weight of 445.57 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3-hydroxyhex-1-ynyl)-8-(2-methylpropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 54767668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).