1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C22H21N5O2 — CID 163405666

IUPAC1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCOC1
InChIInChI=1S/C22H21N5O2/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)26-27(22(19)25-14-24-21)16-5-4-12-28-13-16/h1-3,6-11,14,16H,4-5,12-13H2,(H2,23,24,25)
InChIKeySSDLAKXJRUVAFL-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.22
Rot. Bonds4

About 1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 163405666) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID163405666
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCOC1
InChIInChI=1S/C22H21N5O2/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)26-27(22(19)25-14-24-21)16-5-4-12-28-13-16/h1-3,6-11,14,16H,4-5,12-13H2,(H2,23,24,25)
InChIKeySSDLAKXJRUVAFL-UHFFFAOYSA-N
XLogP4.22
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
3-(4-phenoxyphenyl)-1-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167362318
[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-[(2S)-oxiran-2-yl]methanone
CID 122597709
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-sulfinate
CID 175093097
4-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155357665
4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345433
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
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-cyclopropylcyclohexan-1-ol
CID 155003483
3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 22346833

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 163405666) is 1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCOC1.
What is the InChIKey of 1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SSDLAKXJRUVAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)26-27(22(19)25-14-24-21)16-5-4-12-28-13-16/h1-3,6-11,14,16H,4-5,12-13H2,(H2,23,24,25).
What are the key properties of 1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 387.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 163405666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).