N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C24H29F2N5O2 — CID 58812761

IUPACN-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccccc1C(F)COC1CCC(Nc2ncnc3c2cnn3C2CCCCO2)CC1
InChIInChI=1S/C24H29F2N5O2/c25-20-6-2-1-5-18(20)21(26)14-33-17-10-8-16(9-11-17)30-23-19-13-29-31(24(19)28-15-27-23)22-7-3-4-12-32-22/h1-2,5-6,13,15-17,21-22H,3-4,7-12,14H2,(H,27,28,30)
InChIKeyYBWMWXXSUZABFF-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.11
Rot. Bonds7

About N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58812761) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58812761
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC NameN-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESFc1ccccc1C(F)COC1CCC(Nc2ncnc3c2cnn3C2CCCCO2)CC1
InChIInChI=1S/C24H29F2N5O2/c25-20-6-2-1-5-18(20)21(26)14-33-17-10-8-16(9-11-17)30-23-19-13-29-31(24(19)28-15-27-23)22-7-3-4-12-32-22/h1-2,5-6,13,15-17,21-22H,3-4,7-12,14H2,(H,27,28,30)
InChIKeyYBWMWXXSUZABFF-UHFFFAOYSA-N
XLogP5.11
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-cyclohexyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118518117
4-(aziridin-1-yl)-1-[(2S)-oxan-2-yl]pyrazolo[5,4-d]pyrimidine
CID 3246173
N-[(1S)-3-[(2S)-2-fluoro-2-phenylethoxy]cyclopentyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 59992438
N-cyclohexyl-1-[(E)-2-phenylethenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 11370613
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86777702
1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 131697629
N-cyclopropyl-7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 10401508
5-(2,6-difluorophenoxy)-2-(oxan-2-yl)pyridazin-3-one
CID 66875398
4-chloro-6-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 171567702
1-[(2S)-oxan-2-yl]indazole
CID 124562379
2-fluoro-6-methoxyphenol;5-methyl-1-(oxan-2-yl)indazol-4-ol
CID 175183046
CID 148973784
CID 148973784

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 58812761) is N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Fc1ccccc1C(F)COC1CCC(Nc2ncnc3c2cnn3C2CCCCO2)CC1.
What is the InChIKey of N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YBWMWXXSUZABFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c25-20-6-2-1-5-18(20)21(26)14-33-17-10-8-16(9-11-17)30-23-19-13-29-31(24(19)28-15-27-23)22-7-3-4-12-32-22/h1-2,5-6,13,15-17,21-22H,3-4,7-12,14H2,(H,27,28,30).
What are the key properties of N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 457.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-2-(2-fluorophenyl)ethoxy]cyclohexyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58812761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).