3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C23H22ClFN6O — CID 130203671

IUPAC3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22ClFN6O/c1-30-8-7-17(11-30)31-23-20(22(26)27-13-28-23)21(29-31)15-5-6-19(18(24)10-15)32-12-14-3-2-4-16(25)9-14/h2-6,9-10,13,17H,7-8,11-12H2,1H3,(H2,26,27,28)
InChIKeySVRPTIGRGPPIOZ-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.32
Rot. Bonds5

About 3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130203671) has the molecular formula C23H22ClFN6O and a molecular weight of 452.92 g/mol. Its IUPAC name is 3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130203671
Molecular FormulaC23H22ClFN6O
Molecular Weight452.92 g/mol
Exact Mass452.15
IUPAC Name3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCC(n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H22ClFN6O/c1-30-8-7-17(11-30)31-23-20(22(26)27-13-28-23)21(29-31)15-5-6-19(18(24)10-15)32-12-14-3-2-4-16(25)9-14/h2-6,9-10,13,17H,7-8,11-12H2,1H3,(H2,26,27,28)
InChIKeySVRPTIGRGPPIOZ-UHFFFAOYSA-N
XLogP4.32
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 130203671) is 3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCC(n2nc(-c3ccc(OCc4cccc(F)c4)c(Cl)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is SVRPTIGRGPPIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6O/c1-30-8-7-17(11-30)31-23-20(22(26)27-13-28-23)21(29-31)15-5-6-19(18(24)10-15)32-12-14-3-2-4-16(25)9-14/h2-6,9-10,13,17H,7-8,11-12H2,1H3,(H2,26,27,28).
What are the key properties of 3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 452.92 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130203671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).