1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone

C36H31N9O3S — CID 155572980

IUPAC1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cn(S(=O)(=O)c6ccccc6)c6ccccc56)nc5ccccn45)n3)nc2)CC1
InChIInChI=1S/C36H31N9O3S/c1-25(46)42-19-21-43(22-20-42)26-14-15-32(38-23-26)40-36-37-17-16-30(39-36)35-34(41-33-13-7-8-18-44(33)35)29-24-45(31-12-6-5-11-28(29)31)49(47,48)27-9-3-2-4-10-27/h2-18,23-24H,19-22H2,1H3,(H,37,38,39,40)
InChIKeyYODXXWVIHVRMEP-UHFFFAOYSA-N
MW669.77 g/mol
LogP5.46
Rot. Bonds7

About 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone

1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 155572980) has the molecular formula C36H31N9O3S and a molecular weight of 669.77 g/mol. Its IUPAC name is 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID155572980
Molecular FormulaC36H31N9O3S
Molecular Weight669.77 g/mol
Exact Mass669.23
IUPAC Name1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cn(S(=O)(=O)c6ccccc6)c6ccccc56)nc5ccccn45)n3)nc2)CC1
InChIInChI=1S/C36H31N9O3S/c1-25(46)42-19-21-43(22-20-42)26-14-15-32(38-23-26)40-36-37-17-16-30(39-36)35-34(41-33-13-7-8-18-44(33)35)29-24-45(31-12-6-5-11-28(29)31)49(47,48)27-9-3-2-4-10-27/h2-18,23-24H,19-22H2,1H3,(H,37,38,39,40)
InChIKeyYODXXWVIHVRMEP-UHFFFAOYSA-N
XLogP5.46
TPSA130.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.77
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-amino-N-[2-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 10885807
1-[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 16678652
3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-N-(naphthalen-1-yl)-4-(phenylsulfonyl)piperazine-1-carboxamide
CID 18354386
N-[4-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50943793
N-(5-(3-(5-Methyl-1,2,4-oxadiazol-3-yl)imidazo(1,2-a)pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52936850
N-(5-(3-(Pyridin-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52936962
N-(5-(3-(Pyridin-4-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)-benzenesulfonamide
CID 52937061
2,4-Difluoro-N-(5-(3-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)benzenesulfonamide
CID 52937065
3,5-difluoro-N-[5-[3-(5-methyl-1,2,4-oxadiazol-3-yl)imidazo[1,2-a]pyridin-6-yl]-3-pyridinyl]benzenesulfonamide
CID 52937166
3-[1-(Benzenesulfonyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395300
N-[2-butyl-3-[[4-[2-(3-cyclopentylpropanoylsulfamoyl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]pentanamide
CID 9809637
Pentanoic acid [2-butyl-3-(2''-hexanoylsulfamoyl-biphenyl-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-6-yl]-amide
CID 44310069

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (CID 155572980) is 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4c(-c5cn(S(=O)(=O)c6ccccc6)c6ccccc56)nc5ccccn45)n3)nc2)CC1.
What is the InChIKey of 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is YODXXWVIHVRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N9O3S/c1-25(46)42-19-21-43(22-20-42)26-14-15-32(38-23-26)40-36-37-17-16-30(39-36)35-34(41-33-13-7-8-18-44(33)35)29-24-45(31-12-6-5-11-28(29)31)49(47,48)27-9-3-2-4-10-27/h2-18,23-24H,19-22H2,1H3,(H,37,38,39,40).
What are the key properties of 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 669.77 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[4-[2-[1-(benzenesulfonyl)indol-3-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155572980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).