3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C31H40FN7O2 — CID 25263033

IUPAC3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21
InChIInChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
InChIKeyCLLDBMRRUZYRLR-UHFFFAOYSA-N
MW561.71 g/mol
LogP6.36
Rot. Bonds12

About 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 25263033) has the molecular formula C31H40FN7O2 and a molecular weight of 561.71 g/mol. Its IUPAC name is 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID25263033
Molecular FormulaC31H40FN7O2
Molecular Weight561.71 g/mol
Exact Mass561.32
IUPAC Name3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21
InChIInChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36)
InChIKeyCLLDBMRRUZYRLR-UHFFFAOYSA-N
XLogP6.36
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine with MolForge

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N3-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N6-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 25263033) is 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)c(F)c3)nc21.
What is the InChIKey of 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is CLLDBMRRUZYRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN7O2/c1-21-9-8-10-22(2)27(21)35-28-24-20-33-30(36-29(24)39(37-28)16-13-31(3,4)40-5)34-23-11-12-26(25(32)19-23)41-18-17-38-14-6-7-15-38/h8-12,19-20H,6-7,13-18H2,1-5H3,(H,35,37)(H,33,34,36).
What are the key properties of 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 561.71 g/mol, XLogP of 6.36, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-dimethylphenyl)-6-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(3-methoxy-3-methylbutyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 25263033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).