3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine

C31H37N9 — CID 25126768

IUPAC3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(CN3CCN(C4CCCC4)CC3)cc2)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C31H37N9/c32-30-34-31(37-40(30)28-20-24-8-5-7-23-6-1-4-11-27(23)29(24)36-35-28)33-25-14-12-22(13-15-25)21-38-16-18-39(19-17-38)26-9-2-3-10-26/h1,4,6,11-15,20,26H,2-3,5,7-10,16-19,21H2,(H3,32,33,34,37)
InChIKeyKEZCNCFLTHGLQC-UHFFFAOYSA-N
MW535.70 g/mol
LogP4.60
Rot. Bonds6

About 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 25126768) has the molecular formula C31H37N9 and a molecular weight of 535.70 g/mol. Its IUPAC name is 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
PubChem CID25126768
Molecular FormulaC31H37N9
Molecular Weight535.70 g/mol
Exact Mass535.32
IUPAC Name3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(CN3CCN(C4CCCC4)CC3)cc2)nn1-c1cc2c(nn1)-c1ccccc1CCC2
InChIInChI=1S/C31H37N9/c32-30-34-31(37-40(30)28-20-24-8-5-7-23-6-1-4-11-27(23)29(24)36-35-28)33-25-14-12-22(13-15-25)21-38-16-18-39(19-17-38)26-9-2-3-10-26/h1,4,6,11-15,20,26H,2-3,5,7-10,16-19,21H2,(H3,32,33,34,37)
InChIKeyKEZCNCFLTHGLQC-UHFFFAOYSA-N
XLogP4.60
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine (CID 25126768) is 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(CN3CCN(C4CCCC4)CC3)cc2)nn1-c1cc2c(nn1)-c1ccccc1CCC2.
What is the InChIKey of 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is KEZCNCFLTHGLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9/c32-30-34-31(37-40(30)28-20-24-8-5-7-23-6-1-4-11-27(23)29(24)36-35-28)33-25-14-12-22(13-15-25)21-38-16-18-39(19-17-38)26-9-2-3-10-26/h1,4,6,11-15,20,26H,2-3,5,7-10,16-19,21H2,(H3,32,33,34,37).
What are the key properties of 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?
3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 535.70 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25126768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).