3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide

C34H45N9O2 — CID 168769127

About 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide

3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (PubChem CID 168769127) has the molecular formula C34H45N9O2 and a molecular weight of 611.80 g/mol. Its IUPAC name is 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
• PubChem CID: 168769127
• Molecular Formula: C34H45N9O2
• Molecular Weight: 611.80 g/mol
• Exact Mass: 611.37
• IUPAC Name: 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
• SMILES: CN1CC2(CCN(C3CCN(c4ccc(Nc5nc(NC6CCOCC6)c(-c6ccccn6)nc5C(N)=O)cc4)CC3)CC2)C1
• InChI: InChI=1S/C34H45N9O2/c1-41-22-34(23-41)13-18-43(19-14-34)27-9-16-42(17-10-27)26-7-5-24(6-8-26)37-33-30(31(35)44)39-29(28-4-2-3-15-36-28)32(40-33)38-25-11-20-45-21-12-25/h2-8,15,25,27H,9-14,16-23H2,1H3,(H2,35,44)(H2,37,38,40)
• InChIKey: CWYJTBAOMBUGEQ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.80
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (CID 168769127) is 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The canonical SMILES for 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is CN1CC2(CCN(C3CCN(c4ccc(Nc5nc(NC6CCOCC6)c(-c6ccccn6)nc5C(N)=O)cc4)CC3)CC2)C1.

What is the InChIKey of 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The InChIKey is CWYJTBAOMBUGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N9O2/c1-41-22-34(23-41)13-18-43(19-14-34)27-9-16-42(17-10-27)26-7-5-24(6-8-26)37-33-30(31(35)44)39-29(28-4-2-3-15-36-28)32(40-33)38-25-11-20-45-21-12-25/h2-8,15,25,27H,9-14,16-23H2,1H3,(H2,35,44)(H2,37,38,40).

What are the key properties of 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide has a molecular weight of 611.80 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).