2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol

C22H27N7O2 — CID 170040492

IUPAC2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol
SMILESCc1cc(-c2ccc(-c3cnc(N4CCN(C)C(C(C)(C)O)C4)nn3)c(O)c2)ncn1
InChIInChI=1S/C22H27N7O2/c1-14-9-17(25-13-24-14)15-5-6-16(19(30)10-15)18-11-23-21(27-26-18)29-8-7-28(4)20(12-29)22(2,3)31/h5-6,9-11,13,20,30-31H,7-8,12H2,1-4H3
InChIKeyBGQOBUBFLIMIKK-UHFFFAOYSA-N
MW421.51 g/mol
LogP1.90
Rot. Bonds4

About 2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol

2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol (PubChem CID 170040492) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol
PubChem CID170040492
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol
SMILESCc1cc(-c2ccc(-c3cnc(N4CCN(C)C(C(C)(C)O)C4)nn3)c(O)c2)ncn1
InChIInChI=1S/C22H27N7O2/c1-14-9-17(25-13-24-14)15-5-6-16(19(30)10-15)18-11-23-21(27-26-18)29-8-7-28(4)20(12-29)22(2,3)31/h5-6,9-11,13,20,30-31H,7-8,12H2,1-4H3
InChIKeyBGQOBUBFLIMIKK-UHFFFAOYSA-N
XLogP1.90
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
3-(10-Morpholin-4-yl-1,6,11,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-12-yl)phenol
CID 56834968
US11208399, Example 43
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2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772509
5-(2-methylimidazo[1,2-a]pyrazin-6-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
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3-Methyl-5-[1-methyl-4-(6-morpholin-4-yl-2-pyridin-3-ylpyrimidin-4-yl)pyrazol-3-yl]phenol
CID 102140478
3-Methyl-5-[1-methyl-4-(6-morpholin-4-yl-2-pyridin-3-ylpyrimidin-4-yl)pyrazol-5-yl]phenol
CID 118706431
5-(1-Methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536927
2-[5-[(2R)-4-[6-benzyl-5-(hydroxymethyl)-4-methylpyridazin-3-yl]-2-methylpiperazin-1-yl]pyrazin-2-yl]propan-2-ol
CID 59191658

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol?
The IUPAC name of 2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol (CID 170040492) is 2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol.
What is the SMILES notation for 2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol?
The canonical SMILES for 2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol is Cc1cc(-c2ccc(-c3cnc(N4CCN(C)C(C(C)(C)O)C4)nn3)c(O)c2)ncn1.
What is the InChIKey of 2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol?
The InChIKey is BGQOBUBFLIMIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-14-9-17(25-13-24-14)15-5-6-16(19(30)10-15)18-11-23-21(27-26-18)29-8-7-28(4)20(12-29)22(2,3)31/h5-6,9-11,13,20,30-31H,7-8,12H2,1-4H3.
What are the key properties of 2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol?
2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol has a molecular weight of 421.51 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-hydroxypropan-2-yl)-4-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(6-methylpyrimidin-4-yl)phenol is sourced from PubChem (CID 170040492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).