5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide

C18H22N6O2S — CID 161361260

IUPAC5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2cnc(C(N)=O)c(Nc3cc(C)cs3)n2)[C@H]1C
InChIInChI=1S/C18H22N6O2S/c1-4-15(25)24-6-5-12(11(24)3)21-13-8-20-16(17(19)26)18(22-13)23-14-7-10(2)9-27-14/h4,7-9,11-12H,1,5-6H2,2-3H3,(H2,19,26)(H2,21,22,23)/t11-,12-/m1/s1
InChIKeyZPVAJOYCNALRRO-VXGBXAGGSA-N
MW386.48 g/mol
LogP2.28
Rot. Bonds6

About 5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide

5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide (PubChem CID 161361260) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide
PubChem CID161361260
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2cnc(C(N)=O)c(Nc3cc(C)cs3)n2)[C@H]1C
InChIInChI=1S/C18H22N6O2S/c1-4-15(25)24-6-5-12(11(24)3)21-13-8-20-16(17(19)26)18(22-13)23-14-7-10(2)9-27-14/h4,7-9,11-12H,1,5-6H2,2-3H3,(H2,19,26)(H2,21,22,23)/t11-,12-/m1/s1
InChIKeyZPVAJOYCNALRRO-VXGBXAGGSA-N
XLogP2.28
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide
CID 159384220
3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-5-[(4-methylthiophen-2-yl)amino]-1,2,4-triazine-6-carboxamide
CID 158046080
3-[(4-methyl-1,2-thiazol-5-yl)amino]-5-[[(3R)-piperidin-3-yl]amino]pyrazine-2-carboxamide
CID 135361379
5-[[(2R)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]amino]-3-[(5-methyl-3-pyridinyl)amino]pyrazine-2-carboxamide
CID 71572169
5-[(4-aminocyclohexyl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide;5-[(4-benzamidocyclohexyl)amino]-3-[(3-methyl-1,2-thiazol-5-yl)amino]pyrazine-2-carboxamide
CID 158836691
2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 145183218
3-(3-methylanilino)-5-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]pyrazine-2-carboxamide;5-(3-methylanilino)-3-[methyl-[(1R,2S)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide;3-(3-methylanilino)-5-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]pyrazine-2-carboxamide;3-(3-methylanilino)-5-[methyl-[(1R)-3-(prop-2-enoylamino)cyclopentyl]amino]pyrazine-2-carboxamide;5-(3-methylanilino)-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide;5-(3-methylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide
CID 161410286
3-[methyl-[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide
CID 159764097
5-[(2-aminocyclohexyl)amino]-3-[3-(dimethylcarbamoyl)-4-methoxyanilino]pyrazine-2-carboxamide
CID 123482822
3-(3,4-dimethylanilino)-5-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]pyrazine-2-carboxamide;3-(3,4-dimethylanilino)-5-[methyl-[(1R)-3-(prop-2-enoylamino)cyclopentyl]amino]pyrazine-2-carboxamide;5-(3,4-dimethylanilino)-3-[[(1R,2R)-2-methyl-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide;5-(3,4-dimethylanilino)-3-[methyl-[(1R)-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide;3-(3,4-dimethylanilino)-5-[[(1R)-3-(prop-2-enoylamino)cyclopentyl]amino]pyrazine-2-carboxamide;5-(3,4-dimethylanilino)-3-[[(1R)-3-(prop-2-enoylamino)cyclopentyl]amino]-1,2,4-triazine-6-carboxamide
CID 159006084
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
CID 175275090
5-[(4-hydroxycyclohexyl)amino]-3-(3-methylsulfonylanilino)pyrazine-2-carboxamide
CID 66643257

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide?
The IUPAC name of 5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide (CID 161361260) is 5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide is C=CC(=O)N1CC[C@@H](Nc2cnc(C(N)=O)c(Nc3cc(C)cs3)n2)[C@H]1C.
What is the InChIKey of 5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide?
The InChIKey is ZPVAJOYCNALRRO-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-4-15(25)24-6-5-12(11(24)3)21-13-8-20-16(17(19)26)18(22-13)23-14-7-10(2)9-27-14/h4,7-9,11-12H,1,5-6H2,2-3H3,(H2,19,26)(H2,21,22,23)/t11-,12-/m1/s1.
What are the key properties of 5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide?
5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 161361260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).