1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C27H26FN7O — CID 66676824

IUPAC1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN(C)CC1CC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)C1
InChIInChI=1S/C27H26FN7O/c1-34(2)14-16-12-18(13-16)35-27-22(26(29)30-15-31-27)25(33-35)20-10-8-17-9-11-21(32-24(17)23(20)28)36-19-6-4-3-5-7-19/h3-11,15-16,18H,12-14H2,1-2H3,(H2,29,30,31)
InChIKeyGZMXUPQTTOAUAB-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.07
Rot. Bonds6

About 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 66676824) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID66676824
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN(C)CC1CC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)C1
InChIInChI=1S/C27H26FN7O/c1-34(2)14-16-12-18(13-16)35-27-22(26(29)30-15-31-27)25(33-35)20-10-8-17-9-11-21(32-24(17)23(20)28)36-19-6-4-3-5-7-19/h3-11,15-16,18H,12-14H2,1-2H3,(H2,29,30,31)
InChIKeyGZMXUPQTTOAUAB-UHFFFAOYSA-N
XLogP5.07
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 66676824) is 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CN(C)CC1CC(n2nc(-c3ccc4ccc(Oc5ccccc5)nc4c3F)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GZMXUPQTTOAUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-34(2)14-16-12-18(13-16)35-27-22(26(29)30-15-31-27)25(33-35)20-10-8-17-9-11-21(32-24(17)23(20)28)36-19-6-4-3-5-7-19/h3-11,15-16,18H,12-14H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 483.55 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]cyclobutyl]-3-(8-fluoro-2-phenoxyquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 66676824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).