6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C16H17FN6O — CID 100662314

IUPAC6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(N)nc(N3CC[C@H](Oc4cccc(F)c4)C3)nc21
InChIInChI=1S/C16H17FN6O/c1-22-15-13(8-19-22)14(18)20-16(21-15)23-6-5-12(9-23)24-11-4-2-3-10(17)7-11/h2-4,7-8,12H,5-6,9H2,1H3,(H2,18,20,21)/t12-/m0/s1
InChIKeyUEYQPKMVOULSHU-LBPRGKRZSA-N
MW328.35 g/mol
LogP1.74
Rot. Bonds3

About 6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 100662314) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID100662314
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(N)nc(N3CC[C@H](Oc4cccc(F)c4)C3)nc21
InChIInChI=1S/C16H17FN6O/c1-22-15-13(8-19-22)14(18)20-16(21-15)23-6-5-12(9-23)24-11-4-2-3-10(17)7-11/h2-4,7-8,12H,5-6,9H2,1H3,(H2,18,20,21)/t12-/m0/s1
InChIKeyUEYQPKMVOULSHU-LBPRGKRZSA-N
XLogP1.74
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 100662314) is 6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(N)nc(N3CC[C@H](Oc4cccc(F)c4)C3)nc21.
What is the InChIKey of 6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UEYQPKMVOULSHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-22-15-13(8-19-22)14(18)20-16(21-15)23-6-5-12(9-23)24-11-4-2-3-10(17)7-11/h2-4,7-8,12H,5-6,9H2,1H3,(H2,18,20,21)/t12-/m0/s1.
What are the key properties of 6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 328.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 100662314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).