5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen

C32H51N7O — CID 176524181

IUPAC5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen
SMILESC.C=C=C(Nc1cc(C(=O)NCCC2CCC(C)(C)C2)cnc1C)c1cnc2[nH]c(/C(=C/NC)CNC)cc2c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C31H41N7O.CH4.3H2/c1-7-26(23-12-22-13-28(38-29(22)36-18-23)25(16-32-5)17-33-6)37-27-14-24(19-35-20(27)2)30(39)34-11-9-21-8-10-31(3,4)15-21;;;;/h12-14,16,18-19,21,32-33,37H,1,8-11,15,17H2,2-6H3,(H,34,39)(H,36,38);1H4;3*1H/b25-16+;;;;
InChIKeyVAMBOAYJAAEFIO-YUGFMNQLSA-N
MW549.81 g/mol
LogP6.60
Rot. Bonds11

About 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen

5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen (PubChem CID 176524181) has the molecular formula C32H51N7O and a molecular weight of 549.81 g/mol. Its IUPAC name is 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen.

Molecular Properties

Compound Name5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen
PubChem CID176524181
Molecular FormulaC32H51N7O
Molecular Weight549.81 g/mol
Exact Mass549.42
IUPAC Name5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen
SMILESC.C=C=C(Nc1cc(C(=O)NCCC2CCC(C)(C)C2)cnc1C)c1cnc2[nH]c(/C(=C/NC)CNC)cc2c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C31H41N7O.CH4.3H2/c1-7-26(23-12-22-13-28(38-29(22)36-18-23)25(16-32-5)17-33-6)37-27-14-24(19-35-20(27)2)30(39)34-11-9-21-8-10-31(3,4)15-21;;;;/h12-14,16,18-19,21,32-33,37H,1,8-11,15,17H2,2-6H3,(H,34,39)(H,36,38);1H4;3*1H/b25-16+;;;;
InChIKeyVAMBOAYJAAEFIO-YUGFMNQLSA-N
XLogP6.60
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.81
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen with MolForge

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Related Compounds

N-[2-(3,3-dimethylazetidin-1-yl)ethyl]-5-formamido-6-methylpyridine-3-carboxamide
CID 167138828
N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]-5-formamido-6-methylpyridine-3-carboxamide;5-methyl-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 170634488
N-[5-[1-[2-[butyl-[(1-methylcyclopent-3-en-1-yl)methyl]amino]ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]-2-methylprop-2-enamide
CID 176524162
2-cyclobutylethyl thiohypofluorite;N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-7-(6-methyl-2-pyridinyl)-2-oxa-6-thiabicyclo[3.3.1]nona-4,7-diene-4-carbonyl]amino]pyridine-3-carboxamide
CID 170635862
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-2-[(E)-3-methoxyprop-1-enyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
CID 164547209
N-[5-[2-(2-azabicyclo[2.2.2]octan-2-yl)ethylcarbamoyl]-2-methylphenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 170634779
1,3-dimethyl-N-(2-pyrrolidin-3-ylethyl)pyrazolo[5,4-b]pyridine-5-carboxamide;dihydrochloride
CID 119534871
N-[5-(cyclopropylmethylcarbamoyl)-2-methylphenyl]-5-(methylamino)pyrazine-2-carboxamide
CID 136555118
(3-methyloxetan-3-yl) (1S,5R)-6-[2-(1H-pyrazolo[3,4-b]pyridine-5-carbonylamino)ethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162501995
N-[5-[2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl]-2-methyl-3-pyridinyl]-6-(1H-pyrrol-3-yl)triazolo[1,5-a]pyridine-3-carboxamide
CID 170634225
5,6-dichloro-N-(3,3-dimethylcyclopentyl)pyridine-3-carboxamide
CID 113345464
ethane;(1E)-2-(3-ethenylidenecyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbuta-1,3-dien-1-amine;2-methyl-N-[2-methyl-5-[1-[2-(2-methyl-2-prop-2-enylpiperidin-1-yl)ethylamino]propa-1,2-dienyl]-3-pyridinyl]prop-2-enamide;molecular hydrogen
CID 170633691

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen?
The IUPAC name of 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen (CID 176524181) is 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen.
What is the SMILES notation for 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen?
The canonical SMILES for 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen is C.C=C=C(Nc1cc(C(=O)NCCC2CCC(C)(C)C2)cnc1C)c1cnc2[nH]c(/C(=C/NC)CNC)cc2c1.[H][H].[H][H].[H][H].
What is the InChIKey of 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen?
The InChIKey is VAMBOAYJAAEFIO-YUGFMNQLSA-N. The full InChI is InChI=1S/C31H41N7O.CH4.3H2/c1-7-26(23-12-22-13-28(38-29(22)36-18-23)25(16-32-5)17-33-6)37-27-14-24(19-35-20(27)2)30(39)34-11-9-21-8-10-31(3,4)15-21;;;;/h12-14,16,18-19,21,32-33,37H,1,8-11,15,17H2,2-6H3,(H,34,39)(H,36,38);1H4;3*1H/b25-16+;;;;.
What are the key properties of 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen?
5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen has a molecular weight of 549.81 g/mol, XLogP of 6.60, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[(E)-1,3-bis(methylamino)prop-1-en-2-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]propa-1,2-dienylamino]-N-[2-(3,3-dimethylcyclopentyl)ethyl]-6-methylpyridine-3-carboxamide;methane;molecular hydrogen is sourced from PubChem (CID 176524181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).