N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide

C26H26N6O2 — CID 24821881

IUPACN-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)
InChIKeySSDFTYWIYVWCIE-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.65
Rot. Bonds6

About N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide

N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 24821881) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
PubChem CID24821881
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29)
InChIKeySSDFTYWIYVWCIE-UHFFFAOYSA-N
XLogP4.65
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide with MolForge

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Related Compounds

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PCI-32765 Racemate
CID 16126651
1H-Pyrazolo[3,4-d]pyriMidin-4-aMine, 1-[trans-4-(4-Methyl-1-piperazinyl)cyclohexyl]-3-(4-phenoxyphenyl)-
CID 6539953
3-(6-Ethoxynaphthalen-2-Yl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 53346432
3-(4-Methoxy-3-Methylphenyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 56835771
(S,E)-2-(2-((4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)pyrrolidine-1-carbonyl)-4-methyl-4-(methyl(oxetan-3-yl)amino)pent-2-enenitrile
CID 73389638
1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905153
3-(4-phenoxyphenyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 22346757
Pci 29732
CID 22347110

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (CID 24821881) is N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
The InChIKey is SSDFTYWIYVWCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-2-22(33)30-18-10-12-19(13-11-18)32-26-23(25(27)28-16-29-26)24(31-32)17-8-14-21(15-9-17)34-20-6-4-3-5-7-20/h2-9,14-16,18-19H,1,10-13H2,(H,30,33)(H2,27,28,29).
What are the key properties of N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?
N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 454.53 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 24821881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).