N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide

C26H36N12O2 — CID 21104047

About N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide

N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 21104047) has the molecular formula C26H36N12O2 and a molecular weight of 548.66 g/mol. Its IUPAC name is N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 21104047
• Molecular Formula: C26H36N12O2
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.31
• IUPAC Name: N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(Nc3nc(N4CC(N)CC(N)C4)nc(N4CC(N)CC(N)C4)n3)cc2)c(=O)[nH]1
• InChI: InChI=1S/C26H36N12O2/c1-14-2-7-21(22(39)31-14)23(40)32-19-3-5-20(6-4-19)33-24-34-25(37-10-15(27)8-16(28)11-37)36-26(35-24)38-12-17(29)9-18(30)13-38/h2-7,15-18H,8-13,27-30H2,1H3,(H,31,39)(H,32,40)(H,33,34,35,36)
• InChIKey: QWHLKAPPZWYESV-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 223.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide (CID 21104047) is N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide is Cc1ccc(C(=O)Nc2ccc(Nc3nc(N4CC(N)CC(N)C4)nc(N4CC(N)CC(N)C4)n3)cc2)c(=O)[nH]1.

What is the InChIKey of N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide?

The InChIKey is QWHLKAPPZWYESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N12O2/c1-14-2-7-21(22(39)31-14)23(40)32-19-3-5-20(6-4-19)33-24-34-25(37-10-15(27)8-16(28)11-37)36-26(35-24)38-12-17(29)9-18(30)13-38/h2-7,15-18H,8-13,27-30H2,1H3,(H,31,39)(H,32,40)(H,33,34,35,36).

What are the key properties of N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide?

N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 548.66 g/mol, XLogP of -0.41, 6 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 21104047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).