3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol

C18H17N9O — CID 72846765

IUPAC3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol
SMILESCc1cc(NCc2nc(-c3cnccn3)n[nH]2)nc(Nc2cccc(O)c2)n1
InChIInChI=1S/C18H17N9O/c1-11-7-15(25-18(22-11)23-12-3-2-4-13(28)8-12)21-10-16-24-17(27-26-16)14-9-19-5-6-20-14/h2-9,28H,10H2,1H3,(H,24,26,27)(H2,21,22,23,25)
InChIKeyQDZWWXJQLTTYGI-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.42
Rot. Bonds6

About 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol

3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol (PubChem CID 72846765) has the molecular formula C18H17N9O and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol
PubChem CID72846765
Molecular FormulaC18H17N9O
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol
SMILESCc1cc(NCc2nc(-c3cnccn3)n[nH]2)nc(Nc2cccc(O)c2)n1
InChIInChI=1S/C18H17N9O/c1-11-7-15(25-18(22-11)23-12-3-2-4-13(28)8-12)21-10-16-24-17(27-26-16)14-9-19-5-6-20-14/h2-9,28H,10H2,1H3,(H,24,26,27)(H2,21,22,23,25)
InChIKeyQDZWWXJQLTTYGI-UHFFFAOYSA-N
XLogP2.42
TPSA137.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol with MolForge

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Related Compounds

3-((5-((4-aminopiperidin-1-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)amino)-5-(2-isopropyl-2H-tetrazol-5-yl)phenol
CID 118009188
3-[[9-Cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]purin-8-yl]amino]phenol
CID 54761308
3-(1-(2-methylpyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenol
CID 46893484
US10336761, Example 275
CID 126484383
3-[[2-[2-(1H-imidazol-5-yl)ethylamino]-7H-purin-6-yl]amino]phenol
CID 122178655
3-[[2-(methylamino)-7H-purin-6-yl]amino]phenol
CID 122178654
4-(3-Amino-6-(((1S,2R)-2-aminocyclohexyl)amino)-1H-pyrazolo[3,4-b]pyrazin-1-yl)phenol (6b)
CID 122198695
3-[(2-amino-9H-purin-6-yl)amino]phenol
CID 39378393
3-(1-(4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl)-1H-benzo[d]imidazol-2-ylamino)phenol
CID 54584039
3-[[4-(1-Methylbenzimidazol-2-yl)pyrimidin-2-yl]amino]phenol
CID 60166139
3-[[2-(3-methylbutylamino)-7H-purin-6-yl]amino]phenol
CID 122178653
3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)phenol
CID 168283721

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol (CID 72846765) is 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol is Cc1cc(NCc2nc(-c3cnccn3)n[nH]2)nc(Nc2cccc(O)c2)n1.
What is the InChIKey of 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol?
The InChIKey is QDZWWXJQLTTYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N9O/c1-11-7-15(25-18(22-11)23-12-3-2-4-13(28)8-12)21-10-16-24-17(27-26-16)14-9-19-5-6-20-14/h2-9,28H,10H2,1H3,(H,24,26,27)(H2,21,22,23,25).
What are the key properties of 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol?
3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol has a molecular weight of 375.40 g/mol, XLogP of 2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-6-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 72846765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).