2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C18H22N8O3 — CID 137387043

IUPAC2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1C[C@H](Nc2cnc3[nH]cc(C(=O)NCCOC)c3n2)[C@](N)(C#N)C1
InChIInChI=1S/C18H22N8O3/c1-3-14(27)26-8-12(18(20,9-19)10-26)24-13-7-23-16-15(25-13)11(6-22-16)17(28)21-4-5-29-2/h3,6-7,12H,1,4-5,8,10,20H2,2H3,(H,21,28)(H,22,23)(H,24,25)/t12-,18-/m0/s1
InChIKeyRHVDOUAIZRZNOU-SGTLLEGYSA-N
MW398.43 g/mol
LogP-0.64
Rot. Bonds7

About 2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 137387043) has the molecular formula C18H22N8O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID137387043
Molecular FormulaC18H22N8O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1C[C@H](Nc2cnc3[nH]cc(C(=O)NCCOC)c3n2)[C@](N)(C#N)C1
InChIInChI=1S/C18H22N8O3/c1-3-14(27)26-8-12(18(20,9-19)10-26)24-13-7-23-16-15(25-13)11(6-22-16)17(28)21-4-5-29-2/h3,6-7,12H,1,4-5,8,10,20H2,2H3,(H,21,28)(H,22,23)(H,24,25)/t12-,18-/m0/s1
InChIKeyRHVDOUAIZRZNOU-SGTLLEGYSA-N
XLogP-0.64
TPSA162.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-prop-2-enoylpiperidin-4-yl)amino]-N-propyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122674095
N-butyl-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118115928
N-[(2S)-1-methoxypropan-2-yl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116077
N-ethyl-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673913
2-[[(3R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 145183170
N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122683076
2-[[(3R,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-(4,4,4-trifluorobutyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673972
N-propan-2-yl-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116109
2-[[(4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 145183218
N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673859
N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 163468189
N-(cyclopentylmethyl)-2-(4-prop-2-enoylpiperazin-1-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(3,3-dimethyl-4-prop-2-enoylpiperazin-1-yl)-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-(2,2-dimethylpropyl)-2-[(2-methyl-1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673905

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 137387043) is 2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1C[C@H](Nc2cnc3[nH]cc(C(=O)NCCOC)c3n2)[C@](N)(C#N)C1.
What is the InChIKey of 2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is RHVDOUAIZRZNOU-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H22N8O3/c1-3-14(27)26-8-12(18(20,9-19)10-26)24-13-7-23-16-15(25-13)11(6-22-16)17(28)21-4-5-29-2/h3,6-7,12H,1,4-5,8,10,20H2,2H3,(H,21,28)(H,22,23)(H,24,25)/t12-,18-/m0/s1.
What are the key properties of 2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 398.43 g/mol, XLogP of -0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-4-amino-4-cyano-1-prop-2-enoylpyrrolidin-3-yl]amino]-N-(2-methoxyethyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 137387043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).