1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C25H30N8O — CID 20816962

IUPAC1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(-c5cnco5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C25H30N8O/c1-31-10-12-32(13-11-31)19-6-8-20(9-7-19)33-25-22(24(26)28-15-29-25)23(30-33)18-4-2-17(3-5-18)21-14-27-16-34-21/h2-5,14-16,19-20H,6-13H2,1H3,(H2,26,28,29)
InChIKeyKZNYLZUPBCFXGO-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.46
Rot. Bonds4

About 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 20816962) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID20816962
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(-c5cnco5)cc4)c4c(N)ncnc43)CC2)CC1
InChIInChI=1S/C25H30N8O/c1-31-10-12-32(13-11-31)19-6-8-20(9-7-19)33-25-22(24(26)28-15-29-25)23(30-33)18-4-2-17(3-5-18)21-14-27-16-34-21/h2-5,14-16,19-20H,6-13H2,1H3,(H2,26,28,29)
InChIKeyKZNYLZUPBCFXGO-UHFFFAOYSA-N
XLogP3.46
TPSA102.13 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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 20816962) is 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3nc(-c4ccc(-c5cnco5)cc4)c4c(N)ncnc43)CC2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KZNYLZUPBCFXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-31-10-12-32(13-11-31)19-6-8-20(9-7-19)33-25-22(24(26)28-15-29-25)23(30-33)18-4-2-17(3-5-18)21-14-27-16-34-21/h2-5,14-16,19-20H,6-13H2,1H3,(H2,26,28,29).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 458.57 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-[4-(1,3-oxazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 20816962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).