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

C21H30N6O4 — CID 122683076

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

N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 122683076) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
• PubChem CID: 122683076
• Molecular Formula: C21H30N6O4
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.23
• IUPAC Name: N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-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](OC)C1
• InChI: InChI=1S/C21H30N6O4/c1-5-18(28)27-7-6-15(16(11-27)31-4)25-17-10-23-20-19(26-17)14(9-22-20)21(29)24-8-13(2)12-30-3/h5,9-10,13,15-16H,1,6-8,11-12H2,2-4H3,(H,22,23)(H,24,29)(H,25,26)/t13-,15-,16+/m1/s1
• InChIKey: LWTINQOYVLCKMA-BMFZPTHFSA-N
• XLogP: 1.18
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	1.18
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-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?

The IUPAC name of N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 122683076) is N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

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

The canonical SMILES for N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-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](OC)C1.

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

The InChIKey is LWTINQOYVLCKMA-BMFZPTHFSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-5-18(28)27-7-6-15(16(11-27)31-4)25-17-10-23-20-19(26-17)14(9-22-20)21(29)24-8-13(2)12-30-3/h5,9-10,13,15-16H,1,6-8,11-12H2,2-4H3,(H,22,23)(H,24,29)(H,25,26)/t13-,15-,16+/m1/s1.

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

N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-methoxy-2-methylpropyl]-2-[[(3S,4R)-3-methoxy-1-prop-2-enoylpiperidin-4-yl]amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 122683076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).