5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine

C28H34N8O — CID 121357902

IUPAC5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(N5CCOCC5)CC4)n3)c2)cn1
InChIInChI=1S/C28H34N8O/c1-34-18-22(15-30-34)20-4-3-5-21(14-20)27-29-17-26(23-16-31-35(2)19-23)28(33-27)32-24-6-8-25(9-7-24)36-10-12-37-13-11-36/h3-5,14-19,24-25H,6-13H2,1-2H3,(H,29,32,33)
InChIKeyOTOZQHGGWWIOOP-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.00
Rot. Bonds6

About 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine (PubChem CID 121357902) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine
PubChem CID121357902
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(N5CCOCC5)CC4)n3)c2)cn1
InChIInChI=1S/C28H34N8O/c1-34-18-22(15-30-34)20-4-3-5-21(14-20)27-29-17-26(23-16-31-35(2)19-23)28(33-27)32-24-6-8-25(9-7-24)36-10-12-37-13-11-36/h3-5,14-19,24-25H,6-13H2,1-2H3,(H,29,32,33)
InChIKeyOTOZQHGGWWIOOP-UHFFFAOYSA-N
XLogP4.00
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine (CID 121357902) is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(N5CCOCC5)CC4)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine?
The InChIKey is OTOZQHGGWWIOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-34-18-22(15-30-34)20-4-3-5-21(14-20)27-29-17-26(23-16-31-35(2)19-23)28(33-27)32-24-6-8-25(9-7-24)36-10-12-37-13-11-36/h3-5,14-19,24-25H,6-13H2,1-2H3,(H,29,32,33).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine?
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine has a molecular weight of 498.64 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(4-morpholin-4-ylcyclohexyl)pyrimidin-4-amine is sourced from PubChem (CID 121357902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).