3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

C24H22N8O — CID 44627681

IUPAC3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C24H22N8O/c1-17-27-16-32(30-17)21-4-2-20(3-5-21)28-24-26-7-6-23(29-24)19-12-18(15-25)13-22(14-19)31-8-10-33-11-9-31/h2-7,12-14,16H,8-11H2,1H3,(H,26,28,29)
InChIKeyJKCOWGOVZGAWTE-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.48
Rot. Bonds5

About 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile

3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile (PubChem CID 44627681) has the molecular formula C24H22N8O and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile.

Molecular Properties

Compound Name3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
PubChem CID44627681
Molecular FormulaC24H22N8O
Molecular Weight438.50 g/mol
Exact Mass438.19
IUPAC Name3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C24H22N8O/c1-17-27-16-32(30-17)21-4-2-20(3-5-21)28-24-26-7-6-23(29-24)19-12-18(15-25)13-22(14-19)31-8-10-33-11-9-31/h2-7,12-14,16H,8-11H2,1H3,(H,26,28,29)
InChIKeyJKCOWGOVZGAWTE-UHFFFAOYSA-N
XLogP3.48
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
The IUPAC name of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile (CID 44627681) is 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile.
What is the SMILES notation for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
The canonical SMILES for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile is Cc1ncn(-c2ccc(Nc3nccc(-c4cc(C#N)cc(N5CCOCC5)c4)n3)cc2)n1.
What is the InChIKey of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
The InChIKey is JKCOWGOVZGAWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O/c1-17-27-16-32(30-17)21-4-2-20(3-5-21)28-24-26-7-6-23(29-24)19-12-18(15-25)13-22(14-19)31-8-10-33-11-9-31/h2-7,12-14,16H,8-11H2,1H3,(H,26,28,29).
What are the key properties of 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile?
3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile has a molecular weight of 438.50 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-5-morpholin-4-ylbenzonitrile is sourced from PubChem (CID 44627681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).