5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride

C21H27ClN10O2 — CID 62707129

IUPAC5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride
SMILESCC(=O)N1CCN(c2nc(Nc3ccc(C#N)nc3)nc(N3CCN(C(C)=O)CC3)n2)CC1.Cl
InChIInChI=1S/C21H26N10O2.ClH/c1-15(32)28-5-9-30(10-6-28)20-25-19(24-18-4-3-17(13-22)23-14-18)26-21(27-20)31-11-7-29(8-12-31)16(2)33;/h3-4,14H,5-12H2,1-2H3,(H,24,25,26,27);1H
InChIKeySRWNKEANXJILAW-UHFFFAOYSA-N
MW486.97 g/mol
LogP0.64
Rot. Bonds4

About 5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride

5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride (PubChem CID 62707129) has the molecular formula C21H27ClN10O2 and a molecular weight of 486.97 g/mol. Its IUPAC name is 5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride
PubChem CID62707129
Molecular FormulaC21H27ClN10O2
Molecular Weight486.97 g/mol
Exact Mass486.20
IUPAC Name5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride
SMILESCC(=O)N1CCN(c2nc(Nc3ccc(C#N)nc3)nc(N3CCN(C(C)=O)CC3)n2)CC1.Cl
InChIInChI=1S/C21H26N10O2.ClH/c1-15(32)28-5-9-30(10-6-28)20-25-19(24-18-4-3-17(13-22)23-14-18)26-21(27-20)31-11-7-29(8-12-31)16(2)33;/h3-4,14H,5-12H2,1-2H3,(H,24,25,26,27);1H
InChIKeySRWNKEANXJILAW-UHFFFAOYSA-N
XLogP0.64
TPSA134.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride?
The IUPAC name of 5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride (CID 62707129) is 5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride?
The canonical SMILES for 5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride is CC(=O)N1CCN(c2nc(Nc3ccc(C#N)nc3)nc(N3CCN(C(C)=O)CC3)n2)CC1.Cl.
What is the InChIKey of 5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride?
The InChIKey is SRWNKEANXJILAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N10O2.ClH/c1-15(32)28-5-9-30(10-6-28)20-25-19(24-18-4-3-17(13-22)23-14-18)26-21(27-20)31-11-7-29(8-12-31)16(2)33;/h3-4,14H,5-12H2,1-2H3,(H,24,25,26,27);1H.
What are the key properties of 5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride?
5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride has a molecular weight of 486.97 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis(4-acetylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 62707129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).