5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one

C23H24N8O — CID 121357803

IUPAC5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(=O)NC4)n3)c2)cn1
InChIInChI=1S/C23H24N8O/c1-30-13-17(9-26-30)15-4-3-5-16(8-15)22-25-12-20(18-10-27-31(2)14-18)23(29-22)28-19-6-7-21(32)24-11-19/h3-5,8-10,12-14,19H,6-7,11H2,1-2H3,(H,24,32)(H,25,28,29)
InChIKeyPIJSHCDNEZVWMX-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.64
Rot. Bonds5

About 5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one

5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 121357803) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one
PubChem CID121357803
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(=O)NC4)n3)c2)cn1
InChIInChI=1S/C23H24N8O/c1-30-13-17(9-26-30)15-4-3-5-16(8-15)22-25-12-20(18-10-27-31(2)14-18)23(29-22)28-19-6-7-21(32)24-11-19/h3-5,8-10,12-14,19H,6-7,11H2,1-2H3,(H,24,32)(H,25,28,29)
InChIKeyPIJSHCDNEZVWMX-UHFFFAOYSA-N
XLogP2.64
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one?
The IUPAC name of 5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one (CID 121357803) is 5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one.
What is the SMILES notation for 5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one?
The canonical SMILES for 5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(=O)NC4)n3)c2)cn1.
What is the InChIKey of 5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one?
The InChIKey is PIJSHCDNEZVWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c1-30-13-17(9-26-30)15-4-3-5-16(8-15)22-25-12-20(18-10-27-31(2)14-18)23(29-22)28-19-6-7-21(32)24-11-19/h3-5,8-10,12-14,19H,6-7,11H2,1-2H3,(H,24,32)(H,25,28,29).
What are the key properties of 5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one?
5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 428.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 121357803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).