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

C22H24N6O2 — CID 118115742

IUPACN-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4cccc(C(=O)NC)c4)c3n2)CC1
InChIInChI=1S/C22H24N6O2/c1-3-19(29)28-9-7-16(8-10-28)26-18-13-25-21-20(27-18)17(12-24-21)14-5-4-6-15(11-14)22(30)23-2/h3-6,11-13,16H,1,7-10H2,2H3,(H,23,30)(H,24,25)(H,26,27)
InChIKeyAADRUUDMMCYIFI-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.57
Rot. Bonds5

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

N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (PubChem CID 118115742) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
PubChem CID118115742
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC NameN-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4cccc(C(=O)NC)c4)c3n2)CC1
InChIInChI=1S/C22H24N6O2/c1-3-19(29)28-9-7-16(8-10-28)26-18-13-25-21-20(27-18)17(12-24-21)14-5-4-6-15(11-14)22(30)23-2/h3-6,11-13,16H,1,7-10H2,2H3,(H,23,30)(H,24,25)(H,26,27)
InChIKeyAADRUUDMMCYIFI-UHFFFAOYSA-N
XLogP2.57
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The IUPAC name of N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide (CID 118115742) is N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The canonical SMILES for N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(-c4cccc(C(=O)NC)c4)c3n2)CC1.
What is the InChIKey of N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
The InChIKey is AADRUUDMMCYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-3-19(29)28-9-7-16(8-10-28)26-18-13-25-21-20(27-18)17(12-24-21)14-5-4-6-15(11-14)22(30)23-2/h3-6,11-13,16H,1,7-10H2,2H3,(H,23,30)(H,24,25)(H,26,27).
What are the key properties of N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide?
N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide has a molecular weight of 404.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide is sourced from PubChem (CID 118115742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).