1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol

C22H28N6O — CID 122192144

IUPAC1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(CN4CCC(O)CC4)c(C)n3)n2)c1
InChIInChI=1S/C22H28N6O/c1-15-10-16(2)12-19(11-15)24-22-23-7-4-21(25-22)28-14-18(17(3)26-28)13-27-8-5-20(29)6-9-27/h4,7,10-12,14,20,29H,5-6,8-9,13H2,1-3H3,(H,23,24,25)
InChIKeyOZXXFKKQRIWIEX-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.29
Rot. Bonds5

About 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol

1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol (PubChem CID 122192144) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol
PubChem CID122192144
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol
SMILESCc1cc(C)cc(Nc2nccc(-n3cc(CN4CCC(O)CC4)c(C)n3)n2)c1
InChIInChI=1S/C22H28N6O/c1-15-10-16(2)12-19(11-15)24-22-23-7-4-21(25-22)28-14-18(17(3)26-28)13-27-8-5-20(29)6-9-27/h4,7,10-12,14,20,29H,5-6,8-9,13H2,1-3H3,(H,23,24,25)
InChIKeyOZXXFKKQRIWIEX-UHFFFAOYSA-N
XLogP3.29
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol (CID 122192144) is 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol is Cc1cc(C)cc(Nc2nccc(-n3cc(CN4CCC(O)CC4)c(C)n3)n2)c1.
What is the InChIKey of 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol?
The InChIKey is OZXXFKKQRIWIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-15-10-16(2)12-19(11-15)24-22-23-7-4-21(25-22)28-14-18(17(3)26-28)13-27-8-5-20(29)6-9-27/h4,7,10-12,14,20,29H,5-6,8-9,13H2,1-3H3,(H,23,24,25).
What are the key properties of 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol?
1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol has a molecular weight of 392.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 122192144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).