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

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

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Related Compounds

3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289348
1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 72943654
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine
CID 118072831
1-[5-(1-Methylpyrazol-3-yl)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
CID 149778753
1-[5-(1-Methylpyrazol-4-yl)-2-pyridinyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
CID 152002371
1-[4-(1-Methylpyrazol-4-yl)phenyl]-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]urea
CID 152041460
1-[3-(1-m-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-propyl]-pyrrolidin-2-one
CID 1829290
1-Ethyl-3-(5-pyrazol-1-yl-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)urea
CID 42611261
2-(3,5-dimethylphenyl)-N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]acetamide
CID 44454670
1-Ethyl-3-[5-(1-methylpyrazol-4-yl)-7-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl]urea
CID 44571906
2-[3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]-N-phenylacetamide
CID 90656197
6-(1-Methylpyrazol-4-yl)-2-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
CID 127025843

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).