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

C25H28N8O — CID 121357929

IUPAC1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1
InChIInChI=1S/C25H28N8O/c1-17(34)33-9-7-22(8-10-33)29-25-23(21-13-28-32(3)16-21)14-26-24(30-25)19-6-4-5-18(11-19)20-12-27-31(2)15-20/h4-6,11-16,22H,7-10H2,1-3H3,(H,26,29,30)
InChIKeyHCVYZVCMHVIECU-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.37
Rot. Bonds5

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

1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 121357929) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID121357929
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1
InChIInChI=1S/C25H28N8O/c1-17(34)33-9-7-22(8-10-33)29-25-23(21-13-28-32(3)16-21)14-26-24(30-25)19-6-4-5-18(11-19)20-12-27-31(2)15-20/h4-6,11-16,22H,7-10H2,1-3H3,(H,26,29,30)
InChIKeyHCVYZVCMHVIECU-UHFFFAOYSA-N
XLogP3.37
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 121357929) is 1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)CC1.
What is the InChIKey of 1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is HCVYZVCMHVIECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-17(34)33-9-7-22(8-10-33)29-25-23(21-13-28-32(3)16-21)14-26-24(30-25)19-6-4-5-18(11-19)20-12-27-31(2)15-20/h4-6,11-16,22H,7-10H2,1-3H3,(H,26,29,30).
What are the key properties of 1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 456.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 121357929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).