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

C23H26N6O3 — CID 122673859

IUPACN-[(4-methoxyphenyl)methyl]-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)NCc4ccc(OC)cc4)c3n2)CC1
InChIInChI=1S/C23H26N6O3/c1-3-20(30)29-10-8-16(9-11-29)27-19-14-25-22-21(28-19)18(13-24-22)23(31)26-12-15-4-6-17(32-2)7-5-15/h3-7,13-14,16H,1,8-12H2,2H3,(H,24,25)(H,26,31)(H,27,28)
InChIKeyRDEHCGLGBUTZDV-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.49
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122673859) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID122673859
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC NameN-[(4-methoxyphenyl)methyl]-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)NCc4ccc(OC)cc4)c3n2)CC1
InChIInChI=1S/C23H26N6O3/c1-3-20(30)29-10-8-16(9-11-29)27-19-14-25-22-21(28-19)18(13-24-22)23(31)26-12-15-4-6-17(32-2)7-5-15/h3-7,13-14,16H,1,8-12H2,2H3,(H,24,25)(H,26,31)(H,27,28)
InChIKeyRDEHCGLGBUTZDV-UHFFFAOYSA-N
XLogP2.49
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.49
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

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-propan-2-yl-2-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116109
N-[(2R)-2-(cyanomethyl)butyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 163468189
N-[(1R,2S)-2-fluorocyclopentyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118115517
N-ethyl-2-[[(2S,4S)-2-methyl-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673720
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-[[(3S,4S)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-propan-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 118116069
N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118115742
1-[4-[[7-(cyclopropanecarbonyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]piperidin-1-yl]ethanone
CID 146361977

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122673859) is N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-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)NCc4ccc(OC)cc4)c3n2)CC1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is RDEHCGLGBUTZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-3-20(30)29-10-8-16(9-11-29)27-19-14-25-22-21(28-19)18(13-24-22)23(31)26-12-15-4-6-17(32-2)7-5-15/h3-7,13-14,16H,1,8-12H2,2H3,(H,24,25)(H,26,31)(H,27,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122673859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).