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

C20H28N6O2 — CID 118115730

IUPACN-(2-methylbutan-2-yl)-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)(C)CC)c3n2)CC1
InChIInChI=1S/C20H28N6O2/c1-5-16(27)26-9-7-13(8-10-26)23-15-12-22-18-17(24-15)14(11-21-18)19(28)25-20(3,4)6-2/h5,11-13H,1,6-10H2,2-4H3,(H,21,22)(H,23,24)(H,25,28)
InChIKeyGLOQCZWQHXYPEX-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.47
Rot. Bonds6

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

N-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118115730) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118115730
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC NameN-(2-methylbutan-2-yl)-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)(C)CC)c3n2)CC1
InChIInChI=1S/C20H28N6O2/c1-5-16(27)26-9-7-13(8-10-26)23-15-12-22-18-17(24-15)14(11-21-18)19(28)25-20(3,4)6-2/h5,11-13H,1,6-10H2,2-4H3,(H,21,22)(H,23,24)(H,25,28)
InChIKeyGLOQCZWQHXYPEX-UHFFFAOYSA-N
XLogP2.47
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.47
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-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118115730) is N-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(2-methylbutan-2-yl)-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)(C)CC)c3n2)CC1.
What is the InChIKey of N-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is GLOQCZWQHXYPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-5-16(27)26-9-7-13(8-10-26)23-15-12-22-18-17(24-15)14(11-21-18)19(28)25-20(3,4)6-2/h5,11-13H,1,6-10H2,2-4H3,(H,21,22)(H,23,24)(H,25,28).
What are the key properties of N-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutan-2-yl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118115730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).