ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen

C42H63N11O4 — CID 163252684

IUPACethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen
SMILESCC.CCNC(=O)Nc1cc2cc(-c3cccnc3OC)n(C)c2cn1.COc1ccccc1-c1cc2cc(NC(=O)NCCN3CCN(C)CC3)ncc2n1C.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H30N6O2.C17H19N5O2.C2H6.4H2/c1-27-10-12-29(13-11-27)9-8-24-23(30)26-22-15-17-14-19(28(2)20(17)16-25-22)18-6-4-5-7-21(18)31-3;1-4-18-17(23)21-15-9-11-8-13(22(2)14(11)10-20-15)12-6-5-7-19-16(12)24-3;1-2;;;;/h4-7,14-16H,8-13H2,1-3H3,(H2,24,25,26,30);5-10H,4H2,1-3H3,(H2,18,20,21,23);1-2H3;4*1H
InChIKeyHXSXYCPGTBAYNC-UHFFFAOYSA-N
MW786.04 g/mol
LogP7.41
Rot. Bonds10

About ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen

ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen (PubChem CID 163252684) has the molecular formula C42H63N11O4 and a molecular weight of 786.04 g/mol. Its IUPAC name is ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen
PubChem CID163252684
Molecular FormulaC42H63N11O4
Molecular Weight786.04 g/mol
Exact Mass785.51
IUPAC Nameethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen
SMILESCC.CCNC(=O)Nc1cc2cc(-c3cccnc3OC)n(C)c2cn1.COc1ccccc1-c1cc2cc(NC(=O)NCCN3CCN(C)CC3)ncc2n1C.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H30N6O2.C17H19N5O2.C2H6.4H2/c1-27-10-12-29(13-11-27)9-8-24-23(30)26-22-15-17-14-19(28(2)20(17)16-25-22)18-6-4-5-7-21(18)31-3;1-4-18-17(23)21-15-9-11-8-13(22(2)14(11)10-20-15)12-6-5-7-19-16(12)24-3;1-2;;;;/h4-7,14-16H,8-13H2,1-3H3,(H2,24,25,26,30);5-10H,4H2,1-3H3,(H2,18,20,21,23);1-2H3;4*1H
InChIKeyHXSXYCPGTBAYNC-UHFFFAOYSA-N
XLogP7.41
TPSA155.73 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.04
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen with MolForge

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Related Compounds

N-{4-[3-(6-methoxypyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]pyridin-2-yl}acetamide
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CID 71555167
6-[6-(6-methoxy-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]-N-piperidin-4-ylpyridin-2-amine
CID 44449000
(+/-)-2-(1H-benzo[d]imidazol-1-yl)-9-(chroman-4-yl)-7H-purin-8(9H)-one
CID 46879422
N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-methoxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine
CID 73349047
3-[(2-Methoxyphenyl)methyl]-2-methyl-7-piperazin-1-ylimidazo[4,5-b]pyridine
CID 126720389
US9884048, Example 56
CID 121416619
1-Ethyl-3-[7-(6-methoxy-3-pyridinyl)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-2-yl]urea
CID 44555360
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[6-(2-methoxyphenyl)-3-pyridinyl]purine-2,6-diamine
CID 155545834
4-[6-[6-(2-fluoro-6-methoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]-2-pyridinyl]-N-methylpiperazine-1-carboxamide
CID 162664280
4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-(2-methyl-7H-purin-6-yl)-3-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 49786100
8-(4-methoxyphenyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300153

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen?
The IUPAC name of ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen (CID 163252684) is ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen.
What is the SMILES notation for ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen?
The canonical SMILES for ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen is CC.CCNC(=O)Nc1cc2cc(-c3cccnc3OC)n(C)c2cn1.COc1ccccc1-c1cc2cc(NC(=O)NCCN3CCN(C)CC3)ncc2n1C.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen?
The InChIKey is HXSXYCPGTBAYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.C17H19N5O2.C2H6.4H2/c1-27-10-12-29(13-11-27)9-8-24-23(30)26-22-15-17-14-19(28(2)20(17)16-25-22)18-6-4-5-7-21(18)31-3;1-4-18-17(23)21-15-9-11-8-13(22(2)14(11)10-20-15)12-6-5-7-19-16(12)24-3;1-2;;;;/h4-7,14-16H,8-13H2,1-3H3,(H2,24,25,26,30);5-10H,4H2,1-3H3,(H2,18,20,21,23);1-2H3;4*1H.
What are the key properties of ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen?
ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen has a molecular weight of 786.04 g/mol, XLogP of 7.41, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-[2-(2-methoxy-3-pyridinyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]urea;1-[2-(2-methoxyphenyl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea;molecular hydrogen is sourced from PubChem (CID 163252684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).