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

C24H22N8 — CID 59588230

IUPAC4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4ccc(C#N)c(N5CCCC5)c4)n3)cc2)n1
InChIInChI=1S/C24H22N8/c1-17-27-16-32(30-17)21-8-6-20(7-9-21)28-24-26-11-10-22(29-24)18-4-5-19(15-25)23(14-18)31-12-2-3-13-31/h4-11,14,16H,2-3,12-13H2,1H3,(H,26,28,29)
InChIKeyTWYATNTVHXVSKU-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.25
Rot. Bonds5

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

4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 59588230) has the molecular formula C24H22N8 and a molecular weight of 422.50 g/mol. Its IUPAC name is 4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID59588230
Molecular FormulaC24H22N8
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4ccc(C#N)c(N5CCCC5)c4)n3)cc2)n1
InChIInChI=1S/C24H22N8/c1-17-27-16-32(30-17)21-8-6-20(7-9-21)28-24-26-11-10-22(29-24)18-4-5-19(15-25)23(14-18)31-12-2-3-13-31/h4-11,14,16H,2-3,12-13H2,1H3,(H,26,28,29)
InChIKeyTWYATNTVHXVSKU-UHFFFAOYSA-N
XLogP4.25
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 59588230) is 4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is Cc1ncn(-c2ccc(Nc3nccc(-c4ccc(C#N)c(N5CCCC5)c4)n3)cc2)n1.
What is the InChIKey of 4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is TWYATNTVHXVSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8/c1-17-27-16-32(30-17)21-8-6-20(7-9-21)28-24-26-11-10-22(29-24)18-4-5-19(15-25)23(14-18)31-12-2-3-13-31/h4-11,14,16H,2-3,12-13H2,1H3,(H,26,28,29).
What are the key properties of 4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 422.50 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 59588230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).