tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen

C33H46N6O3 — CID 143706940

IUPACtert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen
SMILESCC.CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)ccn23)c1.[H][H].[H][H]
InChIInChI=1S/C31H36N6O3.C2H6.2H2/c1-5-32-29(38)34-25-8-6-7-24(19-25)27-21-33-28-20-23(13-14-37(27)28)22-9-11-26(12-10-22)35-15-17-36(18-16-35)30(39)40-31(2,3)4;1-2;;/h6-14,19-21H,5,15-18H2,1-4H3,(H2,32,34,38);1-2H3;2*1H
InChIKeyWFXAPQIEHBRXTC-UHFFFAOYSA-N
MW574.77 g/mol
LogP7.39
Rot. Bonds5

About tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen

tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen (PubChem CID 143706940) has the molecular formula C33H46N6O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen
PubChem CID143706940
Molecular FormulaC33H46N6O3
Molecular Weight574.77 g/mol
Exact Mass574.36
IUPAC Nametert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen
SMILESCC.CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)ccn23)c1.[H][H].[H][H]
InChIInChI=1S/C31H36N6O3.C2H6.2H2/c1-5-32-29(38)34-25-8-6-7-24(19-25)27-21-33-28-20-23(13-14-37(27)28)22-9-11-26(12-10-22)35-15-17-36(18-16-35)30(39)40-31(2,3)4;1-2;;/h6-14,19-21H,5,15-18H2,1-4H3,(H2,32,34,38);1-2H3;2*1H
InChIKeyWFXAPQIEHBRXTC-UHFFFAOYSA-N
XLogP7.39
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-3-[3-[7-(4-piperazin-1-ylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea;molecular hydrogen
CID 143706851
1-ethyl-3-[3-(7-methylimidazo[1,2-a]pyridin-3-yl)phenyl]urea
CID 59320921
1-ethyl-3-[3-[7-[(2R)-2-methylmorpholin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
CID 70890039
1-ethyl-3-[3-[7-(6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea;1-ethyl-3-[3-[7-(6-oxo-1H-pyridin-3-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
CID 159726726
formyl 1-[[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]methyl]-3-methylpiperidine-3-carboxylate
CID 87510449
N-ethyl-3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide;formic acid
CID 68595103
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
1-(2,2-difluoropropyl)-3-[3-[7-(5-methylpyrazin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
CID 162586785
1-[3-[7-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321171
1-[3-[7-[3-(oxan-4-ylamino)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320974
tert-butyl 4-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-b]pyridazin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 67980046
3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
CID 59320936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen?
The IUPAC name of tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen (CID 143706940) is tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen.
What is the SMILES notation for tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen?
The canonical SMILES for tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen is CC.CCNC(=O)Nc1cccc(-c2cnc3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)ccn23)c1.[H][H].[H][H].
What is the InChIKey of tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen?
The InChIKey is WFXAPQIEHBRXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3.C2H6.2H2/c1-5-32-29(38)34-25-8-6-7-24(19-25)27-21-33-28-20-23(13-14-37(27)28)22-9-11-26(12-10-22)35-15-17-36(18-16-35)30(39)40-31(2,3)4;1-2;;/h6-14,19-21H,5,15-18H2,1-4H3,(H2,32,34,38);1-2H3;2*1H.
What are the key properties of tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen?
tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen has a molecular weight of 574.77 g/mol, XLogP of 7.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[3-(ethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]piperazine-1-carboxylate;ethane;molecular hydrogen is sourced from PubChem (CID 143706940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).