N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C20H26N6O2 — CID 118116015

About N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118116015) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 118116015
• Molecular Formula: C20H26N6O2
• Molecular Weight: 382.47 g/mol
• Exact Mass: 382.21
• IUPAC Name: N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• SMILES: C=CC(=O)N1[C@@H]2CC[C@H]1CC(Nc1cnc3[nH]cc(C(=O)NC(C)C)c3n1)C2
• InChI: InChI=1S/C20H26N6O2/c1-4-17(27)26-13-5-6-14(26)8-12(7-13)24-16-10-22-19-18(25-16)15(9-21-19)20(28)23-11(2)3/h4,9-14H,1,5-8H2,2-3H3,(H,21,22)(H,23,28)(H,24,25)/t12?,13-,14+
• InChIKey: LNEJBBPLXUWKRG-AGUYFDCRSA-N
• XLogP: 2.22
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.47
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118116015) is N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

What is the SMILES notation for N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The canonical SMILES for N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1[C@@H]2CC[C@H]1CC(Nc1cnc3[nH]cc(C(=O)NC(C)C)c3n1)C2.

What is the InChIKey of N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The InChIKey is LNEJBBPLXUWKRG-AGUYFDCRSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-4-17(27)26-13-5-6-14(26)8-12(7-13)24-16-10-22-19-18(25-16)15(9-21-19)20(28)23-11(2)3/h4,9-14H,1,5-8H2,2-3H3,(H,21,22)(H,23,28)(H,24,25)/t12?,13-,14+.

What are the key properties of N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-2-[[(1R,5S)-8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118116015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).