2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine

C25H21N11O — CID 78425818

IUPAC2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
SMILESCc1noc(C)c1Cn1nc(-c2nc(Nc3ccncn3)cc(Nc3ccncn3)n2)c2ccccc21
InChIInChI=1S/C25H21N11O/c1-15-18(16(2)37-35-15)12-36-19-6-4-3-5-17(19)24(34-36)25-32-22(30-20-7-9-26-13-28-20)11-23(33-25)31-21-8-10-27-14-29-21/h3-11,13-14H,12H2,1-2H3,(H2,26,27,28,29,30,31,32,33)
InChIKeyFBTSJGIEWLFUGM-UHFFFAOYSA-N
MW491.52 g/mol
LogP4.21
Rot. Bonds7

About 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine

2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 78425818) has the molecular formula C25H21N11O and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
PubChem CID78425818
Molecular FormulaC25H21N11O
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine
SMILESCc1noc(C)c1Cn1nc(-c2nc(Nc3ccncn3)cc(Nc3ccncn3)n2)c2ccccc21
InChIInChI=1S/C25H21N11O/c1-15-18(16(2)37-35-15)12-36-19-6-4-3-5-17(19)24(34-36)25-32-22(30-20-7-9-26-13-28-20)11-23(33-25)31-21-8-10-27-14-29-21/h3-11,13-14H,12H2,1-2H3,(H2,26,27,28,29,30,31,32,33)
InChIKeyFBTSJGIEWLFUGM-UHFFFAOYSA-N
XLogP4.21
TPSA145.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine (CID 78425818) is 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine is Cc1noc(C)c1Cn1nc(-c2nc(Nc3ccncn3)cc(Nc3ccncn3)n2)c2ccccc21.
What is the InChIKey of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is FBTSJGIEWLFUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N11O/c1-15-18(16(2)37-35-15)12-36-19-6-4-3-5-17(19)24(34-36)25-32-22(30-20-7-9-26-13-28-20)11-23(33-25)31-21-8-10-27-14-29-21/h3-11,13-14H,12H2,1-2H3,(H2,26,27,28,29,30,31,32,33).
What are the key properties of 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine?
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 491.52 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indazol-3-yl]-4-N,6-N-di(pyrimidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 78425818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).