3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C18H21FN6O — CID 162643120

IUPAC3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2ccc(OCC3CCNCC3)c(F)c2)c2cnc(N)nc21
InChIInChI=1S/C18H21FN6O/c1-25-17-13(9-22-18(20)23-17)16(24-25)12-2-3-15(14(19)8-12)26-10-11-4-6-21-7-5-11/h2-3,8-9,11,21H,4-7,10H2,1H3,(H2,20,22,23)
InChIKeyBISUVPPEXVSXQF-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.13
Rot. Bonds4

About 3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 162643120) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID162643120
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2ccc(OCC3CCNCC3)c(F)c2)c2cnc(N)nc21
InChIInChI=1S/C18H21FN6O/c1-25-17-13(9-22-18(20)23-17)16(24-25)12-2-3-15(14(19)8-12)26-10-11-4-6-21-7-5-11/h2-3,8-9,11,21H,4-7,10H2,1H3,(H2,20,22,23)
InChIKeyBISUVPPEXVSXQF-UHFFFAOYSA-N
XLogP2.13
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 162643120) is 3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(-c2ccc(OCC3CCNCC3)c(F)c2)c2cnc(N)nc21.
What is the InChIKey of 3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is BISUVPPEXVSXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-25-17-13(9-22-18(20)23-17)16(24-25)12-2-3-15(14(19)8-12)26-10-11-4-6-21-7-5-11/h2-3,8-9,11,21H,4-7,10H2,1H3,(H2,20,22,23).
What are the key properties of 3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 356.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(piperidin-4-ylmethoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 162643120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).