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

C22H27N7O3 — CID 122674035

About 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

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 (PubChem CID 122674035) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 122674035
• Molecular Formula: C22H27N7O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.22
• IUPAC Name: 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
• SMILES: C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCc4cc(C(C)C)no4)c3n2)CC1
• InChI: InChI=1S/C22H27N7O3/c1-4-19(30)29-7-5-14(6-8-29)26-18-12-24-21-20(27-18)16(11-23-21)22(31)25-10-15-9-17(13(2)3)28-32-15/h4,9,11-14H,1,5-8,10H2,2-3H3,(H,23,24)(H,25,31)(H,26,27)
• InChIKey: ISHJLKQHGVVIED-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCc4cc(C(C)C)no4)c3n2)CC1.

What is the InChIKey of 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?

The InChIKey is ISHJLKQHGVVIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-4-19(30)29-7-5-14(6-8-29)26-18-12-24-21-20(27-18)16(11-23-21)22(31)25-10-15-9-17(13(2)3)28-32-15/h4,9,11-14H,1,5-8,10H2,2-3H3,(H,23,24)(H,25,31)(H,26,27).

What are the key properties of 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?

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 has a molecular weight of 437.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 122674035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).