N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine

C22H21N9O — CID 117077955

IUPACN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4noc(C)c4-c4cn[nH]c4C)n3)cc2)n1
InChIInChI=1S/C22H21N9O/c1-12-18(11-24-28-12)20-13(2)32-30-21(20)19-9-10-23-22(27-19)26-16-5-7-17(8-6-16)31-15(4)25-14(3)29-31/h5-11H,1-4H3,(H,24,28)(H,23,26,27)
InChIKeyZOPXZZOXEGHQBB-UHFFFAOYSA-N
MW427.47 g/mol
LogP4.08
Rot. Bonds5

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine (PubChem CID 117077955) has the molecular formula C22H21N9O and a molecular weight of 427.47 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
PubChem CID117077955
Molecular FormulaC22H21N9O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC NameN-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
SMILESCc1nc(C)n(-c2ccc(Nc3nccc(-c4noc(C)c4-c4cn[nH]c4C)n3)cc2)n1
InChIInChI=1S/C22H21N9O/c1-12-18(11-24-28-12)20-13(2)32-30-21(20)19-9-10-23-22(27-19)26-16-5-7-17(8-6-16)31-15(4)25-14(3)29-31/h5-11H,1-4H3,(H,24,28)(H,23,26,27)
InChIKeyZOPXZZOXEGHQBB-UHFFFAOYSA-N
XLogP4.08
TPSA123.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine with MolForge

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Related Compounds

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077954
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine
CID 117077959
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077986
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine
CID 117078133
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-isoquinolin-4-ylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117077984
4-[3-fluoro-5-(5-methyl-1H-pyrazol-4-yl)phenyl]-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 117078067
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
4-(5-methyl-1H-pyrazol-4-yl)-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 59564852
N-[4-(3-tert-butyl-1,2,4-triazol-1-yl)phenyl]-4-[5-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]pyrimidin-2-amine
CID 117078708
4-(4-methylsulfonylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 59588103
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]-4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 25221138
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 10456191

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine (CID 117077955) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine is Cc1nc(C)n(-c2ccc(Nc3nccc(-c4noc(C)c4-c4cn[nH]c4C)n3)cc2)n1.
What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?
The InChIKey is ZOPXZZOXEGHQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O/c1-12-18(11-24-28-12)20-13(2)32-30-21(20)19-9-10-23-22(27-19)26-16-5-7-17(8-6-16)31-15(4)25-14(3)29-31/h5-11H,1-4H3,(H,24,28)(H,23,26,27).
What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine?
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine has a molecular weight of 427.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[5-methyl-4-(5-methyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 117077955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).