4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine

C25H30N8O — CID 71089210

IUPAC4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine
SMILESCn1cc(-c2cccc(C3(N)CCN(c4ncnc5c4ncn5C4CCCCO4)CC3)c2)cn1
InChIInChI=1S/C25H30N8O/c1-31-15-19(14-30-31)18-5-4-6-20(13-18)25(26)8-10-32(11-9-25)23-22-24(28-16-27-23)33(17-29-22)21-7-2-3-12-34-21/h4-6,13-17,21H,2-3,7-12,26H2,1H3
InChIKeyAOHQWYYIJLIECF-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.38
Rot. Bonds4

About 4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine

4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine (PubChem CID 71089210) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine.

Molecular Properties

Compound Name4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine
PubChem CID71089210
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine
SMILESCn1cc(-c2cccc(C3(N)CCN(c4ncnc5c4ncn5C4CCCCO4)CC3)c2)cn1
InChIInChI=1S/C25H30N8O/c1-31-15-19(14-30-31)18-5-4-6-20(13-18)25(26)8-10-32(11-9-25)23-22-24(28-16-27-23)33(17-29-22)21-7-2-3-12-34-21/h4-6,13-17,21H,2-3,7-12,26H2,1H3
InChIKeyAOHQWYYIJLIECF-UHFFFAOYSA-N
XLogP3.38
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

CID 118023034
CID 118023034
CID 90161075
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CID 132209868
CID 132209868
CID 130362847
CID 130362847
CID 130363418
CID 130363418
CID 130363463
CID 130363463
CID 155190337
CID 155190337
CID 155190269
CID 155190269
CID 71139236
CID 71139236
CID 71462533
CID 71462533
CID 130362892
CID 130362892
CID 130362899
CID 130362899

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine?
The IUPAC name of 4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine (CID 71089210) is 4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine.
What is the SMILES notation for 4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine?
The canonical SMILES for 4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine is Cn1cc(-c2cccc(C3(N)CCN(c4ncnc5c4ncn5C4CCCCO4)CC3)c2)cn1.
What is the InChIKey of 4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine?
The InChIKey is AOHQWYYIJLIECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-31-15-19(14-30-31)18-5-4-6-20(13-18)25(26)8-10-32(11-9-25)23-22-24(28-16-27-23)33(17-29-22)21-7-2-3-12-34-21/h4-6,13-17,21H,2-3,7-12,26H2,1H3.
What are the key properties of 4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine?
4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine has a molecular weight of 458.57 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-methylpyrazol-4-yl)phenyl]-1-[9-(oxan-2-yl)purin-6-yl]piperidin-4-amine is sourced from PubChem (CID 71089210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).