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

C24H28N8 — CID 121357812

IUPAC4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCC(N)CC4)n3)c2)cn1
InChIInChI=1S/C24H28N8/c1-31-11-10-22(30-31)21-14-26-23(29-24(21)28-20-8-6-19(25)7-9-20)17-5-3-4-16(12-17)18-13-27-32(2)15-18/h3-5,10-15,19-20H,6-9,25H2,1-2H3,(H,26,28,29)
InChIKeySQKCJZMLLYDNDV-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.63
Rot. Bonds5

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

4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 121357812) has the molecular formula C24H28N8 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID121357812
Molecular FormulaC24H28N8
Molecular Weight428.54 g/mol
Exact Mass428.24
IUPAC Name4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCC(N)CC4)n3)c2)cn1
InChIInChI=1S/C24H28N8/c1-31-11-10-22(30-31)21-14-26-23(29-24(21)28-20-8-6-19(25)7-9-20)17-5-3-4-16(12-17)18-13-27-32(2)15-18/h3-5,10-15,19-20H,6-9,25H2,1-2H3,(H,26,28,29)
InChIKeySQKCJZMLLYDNDV-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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 121357812) is 4-N-[5-(1-methylpyrazol-3-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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCC(N)CC4)n3)c2)cn1.
What is the InChIKey of 4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is SQKCJZMLLYDNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8/c1-31-11-10-22(30-31)21-14-26-23(29-24(21)28-20-8-6-19(25)7-9-20)17-5-3-4-16(12-17)18-13-27-32(2)15-18/h3-5,10-15,19-20H,6-9,25H2,1-2H3,(H,26,28,29).
What are the key properties of 4-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine?
4-N-[5-(1-methylpyrazol-3-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-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 121357812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).