N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide

C28H29N5O2 — CID 170107176

About N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide

N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide (PubChem CID 170107176) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
• PubChem CID: 170107176
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide
• SMILES: CNC(O)c1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)C)c4)ccc3C)ccn2)ccn1
• InChI: InChI=1S/C28H29N5O2/c1-17(2)24-15-21(9-12-30-24)27(34)33-22-6-5-18(3)23(16-22)19-7-10-31-25(13-19)20-8-11-32-26(14-20)28(35)29-4/h5-17,28-29,35H,1-4H3,(H,33,34)
• InChIKey: OREVOJWAVKBFAU-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 100.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?

The IUPAC name of N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide (CID 170107176) is N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide.

What is the SMILES notation for N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?

The canonical SMILES for N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide is CNC(O)c1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(C)C)c4)ccc3C)ccn2)ccn1.

What is the InChIKey of N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?

The InChIKey is OREVOJWAVKBFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-17(2)24-15-21(9-12-30-24)27(34)33-22-6-5-18(3)23(16-22)19-7-10-31-25(13-19)20-8-11-32-26(14-20)28(35)29-4/h5-17,28-29,35H,1-4H3,(H,33,34).

What are the key properties of N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide?

N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[hydroxy(methylamino)methyl]-4-pyridinyl]-4-pyridinyl]-4-methylphenyl]-2-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 170107176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).