4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol

C22H28N6O — CID 46884199

IUPAC4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCN(C)c1c(-c2ccnc(NC3CCC(O)CC3)n2)cnn1Cc1ccccc1
InChIInChI=1S/C22H28N6O/c1-27(2)21-19(14-24-28(21)15-16-6-4-3-5-7-16)20-12-13-23-22(26-20)25-17-8-10-18(29)11-9-17/h3-7,12-14,17-18,29H,8-11,15H2,1-2H3,(H,23,25,26)
InChIKeySZNPQONVZOSPLO-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.17
Rot. Bonds6

About 4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 46884199) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID46884199
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESCN(C)c1c(-c2ccnc(NC3CCC(O)CC3)n2)cnn1Cc1ccccc1
InChIInChI=1S/C22H28N6O/c1-27(2)21-19(14-24-28(21)15-16-6-4-3-5-7-16)20-12-13-23-22(26-20)25-17-8-10-18(29)11-9-17/h3-7,12-14,17-18,29H,8-11,15H2,1-2H3,(H,23,25,26)
InChIKeySZNPQONVZOSPLO-UHFFFAOYSA-N
XLogP3.17
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 46884199) is 4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol is CN(C)c1c(-c2ccnc(NC3CCC(O)CC3)n2)cnn1Cc1ccccc1.
What is the InChIKey of 4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is SZNPQONVZOSPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-27(2)21-19(14-24-28(21)15-16-6-4-3-5-7-16)20-12-13-23-22(26-20)25-17-8-10-18(29)11-9-17/h3-7,12-14,17-18,29H,8-11,15H2,1-2H3,(H,23,25,26).
What are the key properties of 4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol?
4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 392.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 46884199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).