N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide

C30H33N7OS — CID 70648310

IUPACN-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide
SMILESC=C(Nc1ccc(C)c(NC(=O)c2cc3nc(NCCN(C)C)cnc3s2)c1)c1cccc(C(C)(C)C#N)c1
InChIInChI=1S/C30H33N7OS/c1-19-10-11-23(34-20(2)21-8-7-9-22(14-21)30(3,4)18-31)15-24(19)36-28(38)26-16-25-29(39-26)33-17-27(35-25)32-12-13-37(5)6/h7-11,14-17,34H,2,12-13H2,1,3-6H3,(H,32,35)(H,36,38)
InChIKeyMIAOLHSZNVEKQG-UHFFFAOYSA-N
MW539.71 g/mol
LogP6.11
Rot. Bonds10

About N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide

N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide (PubChem CID 70648310) has the molecular formula C30H33N7OS and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide
PubChem CID70648310
Molecular FormulaC30H33N7OS
Molecular Weight539.71 g/mol
Exact Mass539.25
IUPAC NameN-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide
SMILESC=C(Nc1ccc(C)c(NC(=O)c2cc3nc(NCCN(C)C)cnc3s2)c1)c1cccc(C(C)(C)C#N)c1
InChIInChI=1S/C30H33N7OS/c1-19-10-11-23(34-20(2)21-8-7-9-22(14-21)30(3,4)18-31)15-24(19)36-28(38)26-16-25-29(39-26)33-17-27(35-25)32-12-13-37(5)6/h7-11,14-17,34H,2,12-13H2,1,3-6H3,(H,32,35)(H,36,38)
InChIKeyMIAOLHSZNVEKQG-UHFFFAOYSA-N
XLogP6.11
TPSA105.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]thieno[2,3-b]pyrazine-6-carboxamide;N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-(dimethylamino)thieno[2,3-b]pyrazine-6-carboxamide
CID 160788604
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methyl-N-(2-methyl-1,3-thiazol-5-yl)benzamide;formamide
CID 138690897
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide
CID 87763451
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]benzamide;hydrochloride
CID 69227970
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]phenyl]benzamide
CID 59507066
N-(5-amino-2-methylphenyl)thieno[2,3-b]pyrazine-6-carboxamide;N-[2-methyl-5-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]thieno[2,3-b]pyrazine-6-carboxamide;hydrochloride
CID 159697821
2-amino-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151133
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-(pyridin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 11569554
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-cyclohepta-1,4,6-trien-1-yl-2-methylbenzamide
CID 178031575
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-[5-(methoxymethyl)-3-pyridinyl]-2-methylbenzamide
CID 68845465

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide?
The IUPAC name of N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide (CID 70648310) is N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide.
What is the SMILES notation for N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide?
The canonical SMILES for N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide is C=C(Nc1ccc(C)c(NC(=O)c2cc3nc(NCCN(C)C)cnc3s2)c1)c1cccc(C(C)(C)C#N)c1.
What is the InChIKey of N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide?
The InChIKey is MIAOLHSZNVEKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7OS/c1-19-10-11-23(34-20(2)21-8-7-9-22(14-21)30(3,4)18-31)15-24(19)36-28(38)26-16-25-29(39-26)33-17-27(35-25)32-12-13-37(5)6/h7-11,14-17,34H,2,12-13H2,1,3-6H3,(H,32,35)(H,36,38).
What are the key properties of N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide?
N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[3-(2-cyanopropan-2-yl)phenyl]ethenylamino]-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]thieno[2,3-b]pyrazine-6-carboxamide is sourced from PubChem (CID 70648310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).