[4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C28H27N5O — CID 167112800

IUPAC[4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCNc1ccc(C#Cc2cnc3ccc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cn23)cc1
InChIInChI=1S/C28H27N5O/c1-29-25-11-3-21(4-12-25)5-13-26-19-30-27-14-10-24(20-33(26)27)22-6-8-23(9-7-22)28(34)32-17-15-31(2)16-18-32/h3-4,6-12,14,19-20,29H,15-18H2,1-2H3
InChIKeyLOJJRXHTVKDECI-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.83
Rot. Bonds3

About [4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 167112800) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is [4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID167112800
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name[4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCNc1ccc(C#Cc2cnc3ccc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cn23)cc1
InChIInChI=1S/C28H27N5O/c1-29-25-11-3-21(4-12-25)5-13-26-19-30-27-14-10-24(20-33(26)27)22-6-8-23(9-7-22)28(34)32-17-15-31(2)16-18-32/h3-4,6-12,14,19-20,29H,15-18H2,1-2H3
InChIKeyLOJJRXHTVKDECI-UHFFFAOYSA-N
XLogP3.83
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[2-(3-methylbenzimidazol-5-yl)ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 137408377
piperazin-1-yl-[4-[3-[2-[2-(pyridin-3-ylamino)-4-pyridinyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]methanone
CID 118000376
(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
CID 123516187
ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
CID 142080294
[4-[3-[2-(6-amino-3,4-dihydropyridin-4-yl)ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-piperazin-1-ylmethanone
CID 167112801
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
N-[1-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]methanesulfinamide
CID 130331388
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
4-[3-(2-pyridin-4-ylethynyl)imidazo[1,2-a]pyridin-6-yl]benzaldehyde
CID 141450996
1-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 118087553
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975
imidazo[1,2-a]pyridin-3-yl-[4-(4-methylpiperazine-1-carbonyl)phenyl]methanone
CID 46846990

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 167112800) is [4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CNc1ccc(C#Cc2cnc3ccc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cn23)cc1.
What is the InChIKey of [4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is LOJJRXHTVKDECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-29-25-11-3-21(4-12-25)5-13-26-19-30-27-14-10-24(20-33(26)27)22-6-8-23(9-7-22)28(34)32-17-15-31(2)16-18-32/h3-4,6-12,14,19-20,29H,15-18H2,1-2H3.
What are the key properties of [4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 449.56 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[4-(methylamino)phenyl]ethynyl]imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 167112800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).