1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H26N8O3 — CID 90148365

IUPAC1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNCCN1CCC(n2nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H26N8O3/c25-10-13-30-11-8-17(9-12-30)31-24-21(23(26)27-15-28-24)22(29-31)16-6-7-20(19(14-16)32(33)34)35-18-4-2-1-3-5-18/h1-7,14-15,17H,8-13,25H2,(H2,26,27,28)
InChIKeyZYJDAFOTGSMSQR-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.37
Rot. Bonds7

About 1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90148365) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID90148365
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNCCN1CCC(n2nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H26N8O3/c25-10-13-30-11-8-17(9-12-30)31-24-21(23(26)27-15-28-24)22(29-31)16-6-7-20(19(14-16)32(33)34)35-18-4-2-1-3-5-18/h1-7,14-15,17H,8-13,25H2,(H2,26,27,28)
InChIKeyZYJDAFOTGSMSQR-UHFFFAOYSA-N
XLogP3.37
TPSA151.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 154592150
2-[4-[4-amino-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-tert-butylacetamide;1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 161022039
[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid
CID 90102116
3-(4-phenoxyphenyl)-1-[1-[2-(2-propoxyethoxy)ethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479991
(4-nitrophenyl) 4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-(4-nitrophenyl)piperidine-1-carboxylate
CID 170158541
N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
CID 149356754
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
3-(4-phenoxyphenyl)-1-[1-[[1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167479993
1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 22346833
4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-methylbutan-2-yl]piperidine-1-carboxylic acid
CID 155345368
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]adamantane-1-carboxamide
CID 130409492

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 90148365) is 1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is NCCN1CCC(n2nc(-c3ccc(Oc4ccccc4)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZYJDAFOTGSMSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3/c25-10-13-30-11-8-17(9-12-30)31-24-21(23(26)27-15-28-24)22(29-31)16-6-7-20(19(14-16)32(33)34)35-18-4-2-1-3-5-18/h1-7,14-15,17H,8-13,25H2,(H2,26,27,28).
What are the key properties of 1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 474.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90148365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).