3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine

C29H26ClN5O2 — CID 72695243

IUPAC3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4ccc(Cl)cc4)c3)cc1)nn2C1CCCC1
InChIInChI=1S/C29H26ClN5O2/c30-21-12-8-19(9-13-21)17-36-24-6-3-7-25(16-24)37-23-14-10-20(11-15-23)27-26-28(31)32-18-33-29(26)35(34-27)22-4-1-2-5-22/h3,6-16,18,22H,1-2,4-5,17H2,(H2,31,32,33)
InChIKeyDVYKCRYHUJEOOX-UHFFFAOYSA-N
MW512.01 g/mol
LogP7.22
Rot. Bonds7

About 3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695243) has the molecular formula C29H26ClN5O2 and a molecular weight of 512.01 g/mol. Its IUPAC name is 3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72695243
Molecular FormulaC29H26ClN5O2
Molecular Weight512.01 g/mol
Exact Mass511.18
IUPAC Name3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4ccc(Cl)cc4)c3)cc1)nn2C1CCCC1
InChIInChI=1S/C29H26ClN5O2/c30-21-12-8-19(9-13-21)17-36-24-6-3-7-25(16-24)37-23-14-10-20(11-15-23)27-26-28(31)32-18-33-29(26)35(34-27)22-4-1-2-5-22/h3,6-16,18,22H,1-2,4-5,17H2,(H2,31,32,33)
InChIKeyDVYKCRYHUJEOOX-UHFFFAOYSA-N
XLogP7.22
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 90075720
1-[3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]butan-1-one
CID 123453360
1-cyclohexyl-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 155003485
1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 22346833
1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163405666
3-(4-aminophenyl)-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
CID 58506790
1-cyclopentyl-3-[4-[3-[(2,3-dimethylimidazol-4-yl)methoxy]-5-fluorophenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695247
1-[(3R)-3-[4-amino-3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
CID 118217319
3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695153
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
3-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-ol
CID 134224451
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine (CID 72695243) is 3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4ccc(Cl)cc4)c3)cc1)nn2C1CCCC1.
What is the InChIKey of 3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DVYKCRYHUJEOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O2/c30-21-12-8-19(9-13-21)17-36-24-6-3-7-25(16-24)37-23-14-10-20(11-15-23)27-26-28(31)32-18-33-29(26)35(34-27)22-4-1-2-5-22/h3,6-16,18,22H,1-2,4-5,17H2,(H2,31,32,33).
What are the key properties of 3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 512.01 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(4-chlorophenyl)methoxy]phenoxy]phenyl]-1-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).