1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C26H29N7O3 — CID 154592150

IUPAC1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)N1CCC(n2nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H29N7O3/c1-26(2,3)31-13-11-18(12-14-31)32-25-22(24(27)28-16-29-25)23(30-32)17-9-10-21(20(15-17)33(34)35)36-19-7-5-4-6-8-19/h4-10,15-16,18H,11-14H2,1-3H3,(H2,27,28,29)
InChIKeyGFPZPLVDSVTJKA-UHFFFAOYSA-N
MW487.56 g/mol
LogP5.21
Rot. Bonds5

About 1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 154592150) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID154592150
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)N1CCC(n2nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H29N7O3/c1-26(2,3)31-13-11-18(12-14-31)32-25-22(24(27)28-16-29-25)23(30-32)17-9-10-21(20(15-17)33(34)35)36-19-7-5-4-6-8-19/h4-10,15-16,18H,11-14H2,1-3H3,(H2,27,28,29)
InChIKeyGFPZPLVDSVTJKA-UHFFFAOYSA-N
XLogP5.21
TPSA125.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 154592150) is 1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)N1CCC(n2nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GFPZPLVDSVTJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-26(2,3)31-13-11-18(12-14-31)32-25-22(24(27)28-16-29-25)23(30-32)17-9-10-21(20(15-17)33(34)35)36-19-7-5-4-6-8-19/h4-10,15-16,18H,11-14H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 487.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 154592150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).