4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide

C23H26N6O3 — CID 54767329

IUPAC4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCCCN)nc(C#CCO)cn12
InChIInChI=1S/C23H26N6O3/c1-32-20-12-15(23(31)28-16-6-7-16)5-8-18(20)19-13-26-22-21(25-10-3-9-24)27-17(4-2-11-30)14-29(19)22/h5,8,12-14,16,30H,3,6-7,9-11,24H2,1H3,(H,25,27)(H,28,31)
InChIKeyVSBWTEAIJSJNCM-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.40
Rot. Bonds8

About 4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide

4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide (PubChem CID 54767329) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide.

Molecular Properties

Compound Name4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide
PubChem CID54767329
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCCCN)nc(C#CCO)cn12
InChIInChI=1S/C23H26N6O3/c1-32-20-12-15(23(31)28-16-6-7-16)5-8-18(20)19-13-26-22-21(25-10-3-9-24)27-17(4-2-11-30)14-29(19)22/h5,8,12-14,16,30H,3,6-7,9-11,24H2,1H3,(H,25,27)(H,28,31)
InChIKeyVSBWTEAIJSJNCM-UHFFFAOYSA-N
XLogP1.40
TPSA126.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide?
The IUPAC name of 4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide (CID 54767329) is 4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide.
What is the SMILES notation for 4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide?
The canonical SMILES for 4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide is COc1cc(C(=O)NC2CC2)ccc1-c1cnc2c(NCCCN)nc(C#CCO)cn12.
What is the InChIKey of 4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide?
The InChIKey is VSBWTEAIJSJNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-32-20-12-15(23(31)28-16-6-7-16)5-8-18(20)19-13-26-22-21(25-10-3-9-24)27-17(4-2-11-30)14-29(19)22/h5,8,12-14,16,30H,3,6-7,9-11,24H2,1H3,(H,25,27)(H,28,31).
What are the key properties of 4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide?
4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide has a molecular weight of 434.50 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3-aminopropylamino)-6-(3-hydroxyprop-1-ynyl)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-3-methoxybenzamide is sourced from PubChem (CID 54767329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).