4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine

C24H28N8 — CID 121357752

IUPAC4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(N)CC4)n3)c2)cn1
InChIInChI=1S/C24H28N8/c1-31-14-18(11-27-31)16-4-3-5-17(10-16)23-26-13-22(19-12-28-32(2)15-19)24(30-23)29-21-8-6-20(25)7-9-21/h3-5,10-15,20-21H,6-9,25H2,1-2H3,(H,26,29,30)
InChIKeyHRKWQXXRXVOSOT-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.63
Rot. Bonds5

About 4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine

4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 121357752) has the molecular formula C24H28N8 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID121357752
Molecular FormulaC24H28N8
Molecular Weight428.54 g/mol
Exact Mass428.24
IUPAC Name4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(N)CC4)n3)c2)cn1
InChIInChI=1S/C24H28N8/c1-31-14-18(11-27-31)16-4-3-5-17(10-16)23-26-13-22(19-12-28-32(2)15-19)24(30-23)29-21-8-6-20(25)7-9-21/h3-5,10-15,20-21H,6-9,25H2,1-2H3,(H,26,29,30)
InChIKeyHRKWQXXRXVOSOT-UHFFFAOYSA-N
XLogP3.63
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 121357752) is 4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC(N)CC4)n3)c2)cn1.
What is the InChIKey of 4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is HRKWQXXRXVOSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8/c1-31-14-18(11-27-31)16-4-3-5-17(10-16)23-26-13-22(19-12-28-32(2)15-19)24(30-23)29-21-8-6-20(25)7-9-21/h3-5,10-15,20-21H,6-9,25H2,1-2H3,(H,26,29,30).
What are the key properties of 4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 428.54 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 121357752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).