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

C24H27N7O — CID 121347808

IUPAC5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCOCC4)n3)c2)cn1
InChIInChI=1S/C24H27N7O/c1-30-15-20(12-27-30)18-4-3-5-19(10-18)23-26-14-22(21-13-28-31(2)16-21)24(29-23)25-11-17-6-8-32-9-7-17/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,25,26,29)
InChIKeyJYXZRFURTZGRAR-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.78
Rot. Bonds6

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

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine (PubChem CID 121347808) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine
PubChem CID121347808
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCOCC4)n3)c2)cn1
InChIInChI=1S/C24H27N7O/c1-30-15-20(12-27-30)18-4-3-5-19(10-18)23-26-14-22(21-13-28-31(2)16-21)24(29-23)25-11-17-6-8-32-9-7-17/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,25,26,29)
InChIKeyJYXZRFURTZGRAR-UHFFFAOYSA-N
XLogP3.78
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(oxan-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine (CID 121347808) is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCOCC4)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is JYXZRFURTZGRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-30-15-20(12-27-30)18-4-3-5-19(10-18)23-26-14-22(21-13-28-31(2)16-21)24(29-23)25-11-17-6-8-32-9-7-17/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,25,26,29).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine?
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(oxan-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 429.53 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(oxan-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 121347808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).