2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol

C21H29N5O2 — CID 170258715

IUPAC2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(NC3CCCN(C4CC(C)(O)C4)C3)nc2C)c(O)c1
InChIInChI=1S/C21H29N5O2/c1-13-6-7-17(18(27)9-13)19-14(2)22-20(25-24-19)23-15-5-4-8-26(12-15)16-10-21(3,28)11-16/h6-7,9,15-16,27-28H,4-5,8,10-12H2,1-3H3,(H,22,23,25)
InChIKeyWKIUJUPJOFOJRG-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.65
Rot. Bonds4

About 2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol

2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol (PubChem CID 170258715) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol.

Molecular Properties

Compound Name2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
PubChem CID170258715
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
SMILESCc1ccc(-c2nnc(NC3CCCN(C4CC(C)(O)C4)C3)nc2C)c(O)c1
InChIInChI=1S/C21H29N5O2/c1-13-6-7-17(18(27)9-13)19-14(2)22-20(25-24-19)23-15-5-4-8-26(12-15)16-10-21(3,28)11-16/h6-7,9,15-16,27-28H,4-5,8,10-12H2,1-3H3,(H,22,23,25)
InChIKeyWKIUJUPJOFOJRG-UHFFFAOYSA-N
XLogP2.65
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
2-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 171763636
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
(3S,4R)-4-[[6-(2-hydroxy-4-methylphenyl)-5-methyl-1,2,4-triazin-3-yl]amino]oxan-3-ol
CID 171763563
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol
CID 176918012
3-methyl-2-[5-methyl-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 170258663
5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol
CID 170027429
5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]thieno[3,4-d]pyridazin-1-yl]phenol
CID 166460066
6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
CID 176918117
5-methyl-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol
CID 169224900
2-[3-[(4-hydroxycyclohexyl)amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 171763589

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol?
The IUPAC name of 2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol (CID 170258715) is 2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol.
What is the SMILES notation for 2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol?
The canonical SMILES for 2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol is Cc1ccc(-c2nnc(NC3CCCN(C4CC(C)(O)C4)C3)nc2C)c(O)c1.
What is the InChIKey of 2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol?
The InChIKey is WKIUJUPJOFOJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-13-6-7-17(18(27)9-13)19-14(2)22-20(25-24-19)23-15-5-4-8-26(12-15)16-10-21(3,28)11-16/h6-7,9,15-16,27-28H,4-5,8,10-12H2,1-3H3,(H,22,23,25).
What are the key properties of 2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol?
2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol has a molecular weight of 383.50 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol is sourced from PubChem (CID 170258715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).