2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride

C23H28Cl2N6O — CID 156887828

IUPAC2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride
SMILESCNc1ccc(-c2ccc(-c3cnc(N4CCN[C@@H](C5CC5)C4)nn3)c(O)c2)cc1.Cl.Cl
InChIInChI=1S/C23H26N6O.2ClH/c1-24-18-7-4-15(5-8-18)17-6-9-19(22(30)12-17)20-13-26-23(28-27-20)29-11-10-25-21(14-29)16-2-3-16;;/h4-9,12-13,16,21,24-25,30H,2-3,10-11,14H2,1H3;2*1H/t21-;;/m1../s1
InChIKeySHGSLUSJUBWBNB-GHVWMZMZSA-N
MW475.42 g/mol
LogP3.98
Rot. Bonds5

About 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride

2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride (PubChem CID 156887828) has the molecular formula C23H28Cl2N6O and a molecular weight of 475.42 g/mol. Its IUPAC name is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride
PubChem CID156887828
Molecular FormulaC23H28Cl2N6O
Molecular Weight475.42 g/mol
Exact Mass474.17
IUPAC Name2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride
SMILESCNc1ccc(-c2ccc(-c3cnc(N4CCN[C@@H](C5CC5)C4)nn3)c(O)c2)cc1.Cl.Cl
InChIInChI=1S/C23H26N6O.2ClH/c1-24-18-7-4-15(5-8-18)17-6-9-19(22(30)12-17)20-13-26-23(28-27-20)29-11-10-25-21(14-29)16-2-3-16;;/h4-9,12-13,16,21,24-25,30H,2-3,10-11,14H2,1H3;2*1H/t21-;;/m1../s1
InChIKeySHGSLUSJUBWBNB-GHVWMZMZSA-N
XLogP3.98
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride?
The IUPAC name of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride (CID 156887828) is 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride.
What is the SMILES notation for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride?
The canonical SMILES for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride is CNc1ccc(-c2ccc(-c3cnc(N4CCN[C@@H](C5CC5)C4)nn3)c(O)c2)cc1.Cl.Cl.
What is the InChIKey of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride?
The InChIKey is SHGSLUSJUBWBNB-GHVWMZMZSA-N. The full InChI is InChI=1S/C23H26N6O.2ClH/c1-24-18-7-4-15(5-8-18)17-6-9-19(22(30)12-17)20-13-26-23(28-27-20)29-11-10-25-21(14-29)16-2-3-16;;/h4-9,12-13,16,21,24-25,30H,2-3,10-11,14H2,1H3;2*1H/t21-;;/m1../s1.
What are the key properties of 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride?
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride has a molecular weight of 475.42 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride is sourced from PubChem (CID 156887828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).