3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide

C19H22N6O2 — CID 159384220

IUPAC3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2cnc(C(N)=O)c(Nc3cccc(C)c3)n2)C1
InChIInChI=1S/C19H22N6O2/c1-3-16(26)25-8-7-14(11-25)22-15-10-21-17(18(20)27)19(24-15)23-13-6-4-5-12(2)9-13/h3-6,9-10,14H,1,7-8,11H2,2H3,(H2,20,27)(H2,22,23,24)/t14-/m1/s1
InChIKeyQHCHFVSPOKVNQM-CQSZACIVSA-N
MW366.43 g/mol
LogP1.83
Rot. Bonds6

About 3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide

3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide (PubChem CID 159384220) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide
PubChem CID159384220
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CC[C@@H](Nc2cnc(C(N)=O)c(Nc3cccc(C)c3)n2)C1
InChIInChI=1S/C19H22N6O2/c1-3-16(26)25-8-7-14(11-25)22-15-10-21-17(18(20)27)19(24-15)23-13-6-4-5-12(2)9-13/h3-6,9-10,14H,1,7-8,11H2,2H3,(H2,20,27)(H2,22,23,24)/t14-/m1/s1
InChIKeyQHCHFVSPOKVNQM-CQSZACIVSA-N
XLogP1.83
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-hydroxycyclohexyl)amino]-3-(3-methylsulfonylanilino)pyrazine-2-carboxamide
CID 66643257
5-[[(2R,3R)-2-methyl-1-prop-2-enoylpyrrolidin-3-yl]amino]-3-[(4-methylthiophen-2-yl)amino]pyrazine-2-carboxamide
CID 161361260
3-[2-(3,5-dimethoxyphenyl)ethynyl]-5-[[(3S)-1-prop-2-enoylpiperidin-3-yl]amino]pyrazine-2-carboxamide
CID 175275090
2-(3-methylanilino)-6-[3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 118039077
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286
5-[4-(2-cyanopropan-2-yl)anilino]-3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1,2,4-triazine-6-carboxamide
CID 135361308
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
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
N-[6-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-4-yl]acetamide
CID 175800552
2-[(1-benzylpyrrolidin-3-yl)amino]-4-(3-methylanilino)-6-oxo-1H-pyrimidine-5-carboxamide
CID 135544082

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide?
The IUPAC name of 3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide (CID 159384220) is 3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide?
The canonical SMILES for 3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide is C=CC(=O)N1CC[C@@H](Nc2cnc(C(N)=O)c(Nc3cccc(C)c3)n2)C1.
What is the InChIKey of 3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide?
The InChIKey is QHCHFVSPOKVNQM-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-3-16(26)25-8-7-14(11-25)22-15-10-21-17(18(20)27)19(24-15)23-13-6-4-5-12(2)9-13/h3-6,9-10,14H,1,7-8,11H2,2H3,(H2,20,27)(H2,22,23,24)/t14-/m1/s1.
What are the key properties of 3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide?
3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylanilino)-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 159384220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).