5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride

C21H27Cl2N7O — CID 156887348

IUPAC5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
SMILESCc1cc(-c2ccc(-c3cnc(N4CCNC(C(C)C)C4)nn3)c(O)c2)ncn1.Cl.Cl
InChIInChI=1S/C21H25N7O.2ClH/c1-13(2)19-11-28(7-6-22-19)21-23-10-18(26-27-21)16-5-4-15(9-20(16)29)17-8-14(3)24-12-25-17;;/h4-5,8-10,12-13,19,22,29H,6-7,11H2,1-3H3;2*1H
InChIKeyHLRQGUJRBYKDRA-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.29
Rot. Bonds4

About 5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride

5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride (PubChem CID 156887348) has the molecular formula C21H27Cl2N7O and a molecular weight of 464.40 g/mol. Its IUPAC name is 5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
PubChem CID156887348
Molecular FormulaC21H27Cl2N7O
Molecular Weight464.40 g/mol
Exact Mass463.17
IUPAC Name5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
SMILESCc1cc(-c2ccc(-c3cnc(N4CCNC(C(C)C)C4)nn3)c(O)c2)ncn1.Cl.Cl
InChIInChI=1S/C21H25N7O.2ClH/c1-13(2)19-11-28(7-6-22-19)21-23-10-18(26-27-21)16-5-4-15(9-20(16)29)17-8-14(3)24-12-25-17;;/h4-5,8-10,12-13,19,22,29H,6-7,11H2,1-3H3;2*1H
InChIKeyHLRQGUJRBYKDRA-UHFFFAOYSA-N
XLogP3.29
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(6-methylpyrazin-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887408
5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride
CID 156887428
2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride
CID 156887678
5-(2,7-dimethylindazol-5-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887542
2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile
CID 156887720
2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol
CID 156887364
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
2-[3-[(3S)-3-tert-butylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[6-(trideuteriomethoxy)pyrimidin-4-yl]phenol;dihydrochloride
CID 175833555
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
CID 167441409
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride
CID 156887828
5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 139536414
2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887525

Frequently Asked Questions

What is the IUPAC name of 5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride?
The IUPAC name of 5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride (CID 156887348) is 5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride.
What is the SMILES notation for 5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride?
The canonical SMILES for 5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride is Cc1cc(-c2ccc(-c3cnc(N4CCNC(C(C)C)C4)nn3)c(O)c2)ncn1.Cl.Cl.
What is the InChIKey of 5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride?
The InChIKey is HLRQGUJRBYKDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O.2ClH/c1-13(2)19-11-28(7-6-22-19)21-23-10-18(26-27-21)16-5-4-15(9-20(16)29)17-8-14(3)24-12-25-17;;/h4-5,8-10,12-13,19,22,29H,6-7,11H2,1-3H3;2*1H.
What are the key properties of 5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride?
5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride has a molecular weight of 464.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride is sourced from PubChem (CID 156887348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).