piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone

C30H25N7O — CID 118000376

IUPACpiperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc3ncc(C#Cc4ccnc(Nc5cccnc5)c4)n3c2)cc1)N1CCNCC1
InChIInChI=1S/C30H25N7O/c38-30(36-16-14-31-15-17-36)24-6-4-23(5-7-24)25-8-10-29-34-20-27(37(29)21-25)9-3-22-11-13-33-28(18-22)35-26-2-1-12-32-19-26/h1-2,4-8,10-13,18-21,31H,14-17H2,(H,33,35)
InChIKeyQNDUHTHGPCLHOF-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.98
Rot. Bonds4

About piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone

piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone (PubChem CID 118000376) has the molecular formula C30H25N7O and a molecular weight of 499.58 g/mol. Its IUPAC name is piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone
PubChem CID118000376
Molecular FormulaC30H25N7O
Molecular Weight499.58 g/mol
Exact Mass499.21
IUPAC Namepiperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc3ncc(C#Cc4ccnc(Nc5cccnc5)c4)n3c2)cc1)N1CCNCC1
InChIInChI=1S/C30H25N7O/c38-30(36-16-14-31-15-17-36)24-6-4-23(5-7-24)25-8-10-29-34-20-27(37(29)21-25)9-3-22-11-13-33-28(18-22)35-26-2-1-12-32-19-26/h1-2,4-8,10-13,18-21,31H,14-17H2,(H,33,35)
InChIKeyQNDUHTHGPCLHOF-UHFFFAOYSA-N
XLogP3.98
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone?
The IUPAC name of piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone (CID 118000376) is piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone.
What is the SMILES notation for piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone?
The canonical SMILES for piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone is O=C(c1ccc(-c2ccc3ncc(C#Cc4ccnc(Nc5cccnc5)c4)n3c2)cc1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone?
The InChIKey is QNDUHTHGPCLHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7O/c38-30(36-16-14-31-15-17-36)24-6-4-23(5-7-24)25-8-10-29-34-20-27(37(29)21-25)9-3-22-11-13-33-28(18-22)35-26-2-1-12-32-19-26/h1-2,4-8,10-13,18-21,31H,14-17H2,(H,33,35).
What are the key properties of piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone?
piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone has a molecular weight of 499.58 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone is sourced from PubChem (CID 118000376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).