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

C35H47N9O2 — CID 168769349

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

3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide (PubChem CID 168769349) has the molecular formula C35H47N9O2 and a molecular weight of 625.82 g/mol. Its IUPAC name is 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
• PubChem CID: 168769349
• Molecular Formula: C35H47N9O2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.39
• IUPAC Name: 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
• SMILES: Cc1cc(Nc2nc(NC3CCOCC3)c(-c3ccncc3)nc2C(N)=O)ccc1N1CCC(N2CCC3(CC2)CN(C)C3)CC1
• InChI: InChI=1S/C35H47N9O2/c1-24-21-27(3-4-29(24)44-15-7-28(8-16-44)43-17-11-35(12-18-43)22-42(2)23-35)39-34-31(32(36)45)40-30(25-5-13-37-14-6-25)33(41-34)38-26-9-19-46-20-10-26/h3-6,13-14,21,26,28H,7-12,15-20,22-23H2,1-2H3,(H2,36,45)(H2,38,39,41)
• InChIKey: SSYNWMBJKYKYHY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	4.28
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-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide (CID 168769349) is 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide.

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

The canonical SMILES for 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide is Cc1cc(Nc2nc(NC3CCOCC3)c(-c3ccncc3)nc2C(N)=O)ccc1N1CCC(N2CCC3(CC2)CN(C)C3)CC1.

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

The InChIKey is SSYNWMBJKYKYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N9O2/c1-24-21-27(3-4-29(24)44-15-7-28(8-16-44)43-17-11-35(12-18-43)22-42(2)23-35)39-34-31(32(36)45)40-30(25-5-13-37-14-6-25)33(41-34)38-26-9-19-46-20-10-26/h3-6,13-14,21,26,28H,7-12,15-20,22-23H2,1-2H3,(H2,36,45)(H2,38,39,41).

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

3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide has a molecular weight of 625.82 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).