2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

C24H30N10 — CID 117090358

IUPAC2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCc2nc3ccccc3[nH]2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C24H30N10/c1-3-32(4-2)23-29-22(26-17-20-27-18-9-5-6-10-19(18)28-20)30-24(31-23)34-15-13-33(14-16-34)21-11-7-8-12-25-21/h5-12H,3-4,13-17H2,1-2H3,(H,27,28)(H,26,29,30,31)
InChIKeyVRQYNGYFFJWNMJ-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.93
Rot. Bonds8

About 2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 117090358) has the molecular formula C24H30N10 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID117090358
Molecular FormulaC24H30N10
Molecular Weight458.57 g/mol
Exact Mass458.27
IUPAC Name2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCCN(CC)c1nc(NCc2nc3ccccc3[nH]2)nc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C24H30N10/c1-3-32(4-2)23-29-22(26-17-20-27-18-9-5-6-10-19(18)28-20)30-24(31-23)34-15-13-33(14-16-34)21-11-7-8-12-25-21/h5-12H,3-4,13-17H2,1-2H3,(H,27,28)(H,26,29,30,31)
InChIKeyVRQYNGYFFJWNMJ-UHFFFAOYSA-N
XLogP2.93
TPSA101.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 117090358) is 2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is CCN(CC)c1nc(NCc2nc3ccccc3[nH]2)nc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VRQYNGYFFJWNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N10/c1-3-32(4-2)23-29-22(26-17-20-27-18-9-5-6-10-19(18)28-20)30-24(31-23)34-15-13-33(14-16-34)21-11-7-8-12-25-21/h5-12H,3-4,13-17H2,1-2H3,(H,27,28)(H,26,29,30,31).
What are the key properties of 2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 458.57 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 117090358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).