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

C24H28N8 — CID 121347868

IUPAC5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CCCNC4)n3)c2)cn1
InChIInChI=1S/C24H28N8/c1-31-10-8-22(30-31)21-15-27-23(29-24(21)26-13-17-5-4-9-25-12-17)19-7-3-6-18(11-19)20-14-28-32(2)16-20/h3,6-8,10-11,14-17,25H,4-5,9,12-13H2,1-2H3,(H,26,27,29)
InChIKeyVLQGQOAWWLQXOZ-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.36
Rot. Bonds6

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

5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine (PubChem CID 121347868) has the molecular formula C24H28N8 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
PubChem CID121347868
Molecular FormulaC24H28N8
Molecular Weight428.54 g/mol
Exact Mass428.24
IUPAC Name5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CCCNC4)n3)c2)cn1
InChIInChI=1S/C24H28N8/c1-31-10-8-22(30-31)21-15-27-23(29-24(21)26-13-17-5-4-9-25-12-17)19-7-3-6-18(11-19)20-14-28-32(2)16-20/h3,6-8,10-11,14-17,25H,4-5,9,12-13H2,1-2H3,(H,26,27,29)
InChIKeyVLQGQOAWWLQXOZ-UHFFFAOYSA-N
XLogP3.36
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-(piperidin-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine (CID 121347868) is 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CCCNC4)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is VLQGQOAWWLQXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8/c1-31-10-8-22(30-31)21-15-27-23(29-24(21)26-13-17-5-4-9-25-12-17)19-7-3-6-18(11-19)20-14-28-32(2)16-20/h3,6-8,10-11,14-17,25H,4-5,9,12-13H2,1-2H3,(H,26,27,29).
What are the key properties of 5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine?
5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(piperidin-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 428.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 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-(piperidin-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 121347868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).