1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea

C27H25N5O2 — CID 159162688

IUPAC1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea
SMILESCc1ccnc(CC(=O)c2ccc(C)c(C#Cc3cnc4c(NC(=O)N(C)C)cccn34)c2)c1
InChIInChI=1S/C27H25N5O2/c1-18-11-12-28-22(14-18)16-25(33)21-8-7-19(2)20(15-21)9-10-23-17-29-26-24(6-5-13-32(23)26)30-27(34)31(3)4/h5-8,11-15,17H,16H2,1-4H3,(H,30,34)
InChIKeyKKRRMXYHAYADRA-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.26
Rot. Bonds4

About 1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea

1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea (PubChem CID 159162688) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea
PubChem CID159162688
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea
SMILESCc1ccnc(CC(=O)c2ccc(C)c(C#Cc3cnc4c(NC(=O)N(C)C)cccn34)c2)c1
InChIInChI=1S/C27H25N5O2/c1-18-11-12-28-22(14-18)16-25(33)21-8-7-19(2)20(15-21)9-10-23-17-29-26-24(6-5-13-32(23)26)30-27(34)31(3)4/h5-8,11-15,17H,16H2,1-4H3,(H,30,34)
InChIKeyKKRRMXYHAYADRA-UHFFFAOYSA-N
XLogP4.26
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.26
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

3-[2-[8-(dimethylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24827165
[3-[2-[2-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamic acid
CID 155003739
1-[3-[2-[8-(3,4-dihydro-2H-pyrrol-5-ylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 163627516
2-(3-methylphenyl)-1-[4-methyl-3-[2-[8-[(1-piperidin-4-ylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
CID 147408726
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
CID 152947061
2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone
CID 161462117
2-[4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-3-methylphenyl]-1-[4-methyl-3-[2-[8-[(1-methylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]ethanone
CID 162201148
1-methyl-1-(1-methylpiperidin-4-yl)-3-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]-1,3-thiazol-2-yl]urea
CID 149273861
3-[2-[8-(diaminomethylideneamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826897
4-methyl-3-[2-[8-(4-sulfamoylanilino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 24826716
3-[2-[8-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 145422152
3-[2-[8-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 138556321

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea?
The IUPAC name of 1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea (CID 159162688) is 1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea?
The canonical SMILES for 1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea is Cc1ccnc(CC(=O)c2ccc(C)c(C#Cc3cnc4c(NC(=O)N(C)C)cccn34)c2)c1.
What is the InChIKey of 1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea?
The InChIKey is KKRRMXYHAYADRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-18-11-12-28-22(14-18)16-25(33)21-8-7-19(2)20(15-21)9-10-23-17-29-26-24(6-5-13-32(23)26)30-27(34)31(3)4/h5-8,11-15,17H,16H2,1-4H3,(H,30,34).
What are the key properties of 1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea?
1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea has a molecular weight of 451.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-[2-[2-methyl-5-[2-(4-methyl-2-pyridinyl)acetyl]phenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]urea is sourced from PubChem (CID 159162688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).