3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

C18H22N6O3 — CID 175458787

IUPAC3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(OC)cc(OCc2nn(C3CCNC3)c3ncnc(N)c23)c1
InChIInChI=1S/C18H22N6O3/c1-25-12-5-13(26-2)7-14(6-12)27-9-15-16-17(19)21-10-22-18(16)24(23-15)11-3-4-20-8-11/h5-7,10-11,20H,3-4,8-9H2,1-2H3,(H2,19,21,22)
InChIKeyNVMAJNHSZCRVTN-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.54
Rot. Bonds6

About 3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 175458787) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID175458787
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(OC)cc(OCc2nn(C3CCNC3)c3ncnc(N)c23)c1
InChIInChI=1S/C18H22N6O3/c1-25-12-5-13(26-2)7-14(6-12)27-9-15-16-17(19)21-10-22-18(16)24(23-15)11-3-4-20-8-11/h5-7,10-11,20H,3-4,8-9H2,1-2H3,(H2,19,21,22)
InChIKeyNVMAJNHSZCRVTN-UHFFFAOYSA-N
XLogP1.54
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 175458787) is 3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(OC)cc(OCc2nn(C3CCNC3)c3ncnc(N)c23)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NVMAJNHSZCRVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-25-12-5-13(26-2)7-14(6-12)27-9-15-16-17(19)21-10-22-18(16)24(23-15)11-3-4-20-8-11/h5-7,10-11,20H,3-4,8-9H2,1-2H3,(H2,19,21,22).
What are the key properties of 3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 370.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 175458787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).