5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide

C21H29N7O3 — CID 123482822

IUPAC5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide
SMILESCOc1ccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)cc1C(=O)N(C)C
InChIInChI=1S/C21H29N7O3/c1-28(2)21(30)13-10-12(8-9-16(13)31-3)25-20-18(19(23)29)24-11-17(27-20)26-15-7-5-4-6-14(15)22/h8-11,14-15H,4-7,22H2,1-3H3,(H2,23,29)(H2,25,26,27)
InChIKeyNRMPHCXVOQKKKL-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.71
Rot. Bonds7

About 5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide

5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide (PubChem CID 123482822) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide
PubChem CID123482822
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide
SMILESCOc1ccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)cc1C(=O)N(C)C
InChIInChI=1S/C21H29N7O3/c1-28(2)21(30)13-10-12(8-9-16(13)31-3)25-20-18(19(23)29)24-11-17(27-20)26-15-7-5-4-6-14(15)22/h8-11,14-15H,4-7,22H2,1-3H3,(H2,23,29)(H2,25,26,27)
InChIKeyNRMPHCXVOQKKKL-UHFFFAOYSA-N
XLogP1.71
TPSA148.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
CID 59199700
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3,4-dimethoxyanilino)pyridine-3-carboxamide;hydrochloride
CID 25013355
6-[[(1R,2R)-2-aminocyclohexyl]amino]-N,N-dimethylpyridine-3-carboxamide
CID 102738868
6-[(2-aminocyclohexyl)amino]-2-[(7-oxo-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl)amino]pyridine-3-carboxamide
CID 129192413
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[(2-methoxypyrimidin-5-yl)amino]pyridine-3-carboxamide
CID 67774949
5-[(2-amino-3,3-difluorocyclohexyl)amino]-3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrazine-2-carboxamide
CID 123520930
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-amino-4-methylanilino)-1,2,4-triazine-6-carboxamide
CID 123215220
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
5-[[(1R,2S)-2-aminocyclohexyl]amino]-3-[(5-bromo-6-methyl-2-pyridinyl)amino]pyridine-2-carboxamide
CID 90354701
5-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-3-[(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)amino]pyrazine-2-carboxamide
CID 147401933
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
5-(cyclobutanecarbonylamino)-2-methoxy-N,N-dimethylbenzamide
CID 131935340

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide (CID 123482822) is 5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide is COc1ccc(Nc2nc(NC3CCCCC3N)cnc2C(N)=O)cc1C(=O)N(C)C.
What is the InChIKey of 5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide?
The InChIKey is NRMPHCXVOQKKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-28(2)21(30)13-10-12(8-9-16(13)31-3)25-20-18(19(23)29)24-11-17(27-20)26-15-7-5-4-6-14(15)22/h8-11,14-15H,4-7,22H2,1-3H3,(H2,23,29)(H2,25,26,27).
What are the key properties of 5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide?
5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide is sourced from PubChem (CID 123482822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).