N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C21H27N7O2 — CID 163468189

IUPACN-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NC[C@H](CC)CC#N)c3n2)CC1
InChIInChI=1S/C21H27N7O2/c1-3-14(5-8-22)11-25-21(30)16-12-23-20-19(16)27-17(13-24-20)26-15-6-9-28(10-7-15)18(29)4-2/h4,12-15H,2-3,5-7,9-11H2,1H3,(H,23,24)(H,25,30)(H,26,27)/t14-/m1/s1
InChIKeyBUJCQVQJSXWSAU-CQSZACIVSA-N
MW409.49 g/mol
LogP2.22
Rot. Bonds8

About N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 163468189) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID163468189
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC NameN-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NC[C@H](CC)CC#N)c3n2)CC1
InChIInChI=1S/C21H27N7O2/c1-3-14(5-8-22)11-25-21(30)16-12-23-20-19(16)27-17(13-24-20)26-15-6-9-28(10-7-15)18(29)4-2/h4,12-15H,2-3,5-7,9-11H2,1H3,(H,23,24)(H,25,30)(H,26,27)/t14-/m1/s1
InChIKeyBUJCQVQJSXWSAU-CQSZACIVSA-N
XLogP2.22
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673859
N-ethyl-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673913
N-propan-2-yl-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116109
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-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122674035
N-ethyl-2-[[(2S,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673720
N-[(1R,2S)-2-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118115517
N-(3-cyanopropyl)-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122674073
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
N-[(2S)-butan-2-yl]-2-(1-prop-2-enoylpiperidin-4-yl)oxy-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673749

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 163468189) is N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NC[C@H](CC)CC#N)c3n2)CC1.
What is the InChIKey of N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is BUJCQVQJSXWSAU-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-3-14(5-8-22)11-25-21(30)16-12-23-20-19(16)27-17(13-24-20)26-15-6-9-28(10-7-15)18(29)4-2/h4,12-15H,2-3,5-7,9-11H2,1H3,(H,23,24)(H,25,30)(H,26,27)/t14-/m1/s1.
What are the key properties of N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 163468189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).