2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C21H27N7O — CID 139536635

IUPAC2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1
InChIInChI=1S/C21H27N7O/c1-21(2,3)25-16-6-8-28(9-7-16)20-22-13-18(26-27-20)17-5-4-14(10-19(17)29)15-11-23-24-12-15/h4-5,10-13,16,25,29H,6-9H2,1-3H3,(H,23,24)
InChIKeyXWLMPBOIEIOSKB-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.99
Rot. Bonds4

About 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 139536635) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID139536635
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1
InChIInChI=1S/C21H27N7O/c1-21(2,3)25-16-6-8-28(9-7-16)20-22-13-18(26-27-20)17-5-4-14(10-19(17)29)15-11-23-24-12-15/h4-5,10-13,16,25,29H,6-9H2,1-3H3,(H,23,24)
InChIKeyXWLMPBOIEIOSKB-UHFFFAOYSA-N
XLogP2.99
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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

Launch Full Analysis

Related Compounds

2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167504154
6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536639
2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536626
2-[3-[3-(2-methylpropylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536810
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536652
2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887525
2-[3-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536703
2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
CID 155772390
2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536597
2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887353
2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536622
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol
CID 139536424

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 139536635) is 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1.
What is the InChIKey of 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is XWLMPBOIEIOSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-21(2,3)25-16-6-8-28(9-7-16)20-22-13-18(26-27-20)17-5-4-14(10-19(17)29)15-11-23-24-12-15/h4-5,10-13,16,25,29H,6-9H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 393.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 139536635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).