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

C22H23N7O — CID 121357820

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOC4)n3)c2)cn1
InChIInChI=1S/C22H23N7O/c1-28-8-6-20(27-28)19-12-23-21(26-22(19)25-18-7-9-30-14-18)16-5-3-4-15(10-16)17-11-24-29(2)13-17/h3-6,8,10-13,18H,7,9,14H2,1-2H3,(H,23,25,26)
InChIKeyMRHACWXWDJTBGE-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.15
Rot. Bonds5

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

5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine (PubChem CID 121357820) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
PubChem CID121357820
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOC4)n3)c2)cn1
InChIInChI=1S/C22H23N7O/c1-28-8-6-20(27-28)19-12-23-21(26-22(19)25-18-7-9-30-14-18)16-5-3-4-15(10-16)17-11-24-29(2)13-17/h3-6,8,10-13,18H,7,9,14H2,1-2H3,(H,23,25,26)
InChIKeyMRHACWXWDJTBGE-UHFFFAOYSA-N
XLogP3.15
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine (CID 121357820) is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CCOC4)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
The InChIKey is MRHACWXWDJTBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-28-8-6-20(27-28)19-12-23-21(26-22(19)25-18-7-9-30-14-18)16-5-3-4-15(10-16)17-11-24-29(2)13-17/h3-6,8,10-13,18H,7,9,14H2,1-2H3,(H,23,25,26).
What are the key properties of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine?
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine has a molecular weight of 401.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 121357820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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