2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C20H28N6O4 — CID 137386885

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

2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 137386885) has the molecular formula C20H28N6O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 137386885
• Molecular Formula: C20H28N6O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.22
• IUPAC Name: 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](Nc2cnc3[nH]cc(C(=O)NC[C@@H](C)COC)c3n2)[C@@H](O)C1
• InChI: InChI=1S/C20H28N6O4/c1-4-17(28)26-6-5-14(15(27)10-26)24-16-9-22-19-18(25-16)13(8-21-19)20(29)23-7-12(2)11-30-3/h4,8-9,12,14-15,27H,1,5-7,10-11H2,2-3H3,(H,21,22)(H,23,29)(H,24,25)/t12-,14-,15+/m1/s1
• InChIKey: YXWWJUBUHQBKTH-YUELXQCFSA-N
• XLogP: 0.53
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	4
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 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 137386885) is 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CC[C@@H](Nc2cnc3[nH]cc(C(=O)NC[C@@H](C)COC)c3n2)[C@@H](O)C1.

What is the InChIKey of 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is YXWWJUBUHQBKTH-YUELXQCFSA-N. The full InChI is InChI=1S/C20H28N6O4/c1-4-17(28)26-6-5-14(15(27)10-26)24-16-9-22-19-18(25-16)13(8-21-19)20(29)23-7-12(2)11-30-3/h4,8-9,12,14-15,27H,1,5-7,10-11H2,2-3H3,(H,21,22)(H,23,29)(H,24,25)/t12-,14-,15+/m1/s1.

What are the key properties of 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,4R)-3-hydroxy-1-prop-2-enoylpiperidin-4-yl]amino]-N-[(2R)-3-methoxy-2-methylpropyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 137386885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).