5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile

C18H18N8 — CID 118979168

IUPAC5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCn1cc(Nc2ncnc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIInChI=1S/C18H18N8/c1-25-11-15(10-22-25)23-18-21-12-20-17(24-18)13-4-5-16(14(8-13)9-19)26-6-2-3-7-26/h4-5,8,10-12H,2-3,6-7H2,1H3,(H,20,21,23,24)
InChIKeyXJRBKRKVNGQEPX-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.49
Rot. Bonds4

About 5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile

5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 118979168) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is 5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID118979168
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCn1cc(Nc2ncnc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1
InChIInChI=1S/C18H18N8/c1-25-11-15(10-22-25)23-18-21-12-20-17(24-18)13-4-5-16(14(8-13)9-19)26-6-2-3-7-26/h4-5,8,10-12H,2-3,6-7H2,1H3,(H,20,21,23,24)
InChIKeyXJRBKRKVNGQEPX-UHFFFAOYSA-N
XLogP2.49
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 118979168) is 5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile is Cn1cc(Nc2ncnc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cn1.
What is the InChIKey of 5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is XJRBKRKVNGQEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8/c1-25-11-15(10-22-25)23-18-21-12-20-17(24-18)13-4-5-16(14(8-13)9-19)26-6-2-3-7-26/h4-5,8,10-12H,2-3,6-7H2,1H3,(H,20,21,23,24).
What are the key properties of 5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile?
5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 346.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1-methylpyrazol-4-yl)amino]-1,3,5-triazin-2-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 118979168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).