3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C16H17ClN6O — CID 130431688

IUPAC3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNC1
InChIInChI=1S/C16H17ClN6O/c17-11-2-1-3-12(6-11)24-16-13-14(18)20-9-21-15(13)23(22-16)8-10-4-5-19-7-10/h1-3,6,9-10,19H,4-5,7-8H2,(H2,18,20,21)
InChIKeyDAIRRUAQSVPBCD-UHFFFAOYSA-N
MW344.81 g/mol
LogP2.46
Rot. Bonds4

About 3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431688) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431688
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNC1
InChIInChI=1S/C16H17ClN6O/c17-11-2-1-3-12(6-11)24-16-13-14(18)20-9-21-15(13)23(22-16)8-10-4-5-19-7-10/h1-3,6,9-10,19H,4-5,7-8H2,(H2,18,20,21)
InChIKeyDAIRRUAQSVPBCD-UHFFFAOYSA-N
XLogP2.46
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-((3-Chlorophenoxy)methyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 53472153
1-Tert-Butyl-3-(3-Chlorophenoxy)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633812
3-(3-Chlorophenoxy)-1-[(Piperidin-4-Yl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129012139
1-(Tert-butyl)-3-(m-tolyloxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633616
4-[[4-Amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one
CID 130431658
3-(3-Chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431659
3-(3-Chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431660
3-(3-Chlorophenoxy)-1-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431670
3-(3-Chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431673
3-(3-Chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431677
3-(3-Chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431683
3-(3-Chlorophenoxy)-1-(piperidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431694

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431688) is 3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNC1.
What is the InChIKey of 3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DAIRRUAQSVPBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c17-11-2-1-3-12(6-11)24-16-13-14(18)20-9-21-15(13)23(22-16)8-10-4-5-19-7-10/h1-3,6,9-10,19H,4-5,7-8H2,(H2,18,20,21).
What are the key properties of 3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 344.81 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).