1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C23H27N7O — CID 167042286

IUPAC1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C/C(=C\C=C(/C)Oc1ccccc1)c1nn(C2CCCN(N)C2)c2ncnc(N)c12
InChIInChI=1S/C23H27N7O/c1-3-17(12-11-16(2)31-19-9-5-4-6-10-19)21-20-22(24)26-15-27-23(20)30(28-21)18-8-7-13-29(25)14-18/h3-6,9-12,15,18H,1,7-8,13-14,25H2,2H3,(H2,24,26,27)/b16-11+,17-12+
InChIKeyJQLDHGOMYIHJBN-MAEUFBSDSA-N
MW417.52 g/mol
LogP3.47
Rot. Bonds6

About 1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 167042286) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID167042286
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C/C(=C\C=C(/C)Oc1ccccc1)c1nn(C2CCCN(N)C2)c2ncnc(N)c12
InChIInChI=1S/C23H27N7O/c1-3-17(12-11-16(2)31-19-9-5-4-6-10-19)21-20-22(24)26-15-27-23(20)30(28-21)18-8-7-13-29(25)14-18/h3-6,9-12,15,18H,1,7-8,13-14,25H2,2H3,(H2,24,26,27)/b16-11+,17-12+
InChIKeyJQLDHGOMYIHJBN-MAEUFBSDSA-N
XLogP3.47
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
[4-[[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamate
CID 130277047
1-[3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465193
1-[(3S)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 170252655
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethene;methane;yttrium
CID 159771130
1-[(3R)-3-[4-amino-3-(3-phenylmethoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 141496659
1-[(3R)-3-[4-amino-3-(3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 142318396
1-[1-[(3E)-penta-1,3-dien-2-yl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 122591719
1-[3-[4-amino-3-[4-[(3E)-hexa-1,3,5-trien-3-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 144847051
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-1-methoxybut-3-en-1-ol
CID 149312653
1-[(3R)-1-ethenylsulfonylpiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90262216

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 167042286) is 1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is C=C/C(=C\C=C(/C)Oc1ccccc1)c1nn(C2CCCN(N)C2)c2ncnc(N)c12.
What is the InChIKey of 1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JQLDHGOMYIHJBN-MAEUFBSDSA-N. The full InChI is InChI=1S/C23H27N7O/c1-3-17(12-11-16(2)31-19-9-5-4-6-10-19)21-20-22(24)26-15-27-23(20)30(28-21)18-8-7-13-29(25)14-18/h3-6,9-12,15,18H,1,7-8,13-14,25H2,2H3,(H2,24,26,27)/b16-11+,17-12+.
What are the key properties of 1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 417.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminopiperidin-3-yl)-3-[(3E,5E)-6-phenoxyhepta-1,3,5-trien-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167042286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).