3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

C19H23FN6O — CID 129073107

IUPAC3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2ccc(OCC3CCC(N)CC3)c(F)c2)c2cnc(N)nc21
InChIInChI=1S/C19H23FN6O/c1-26-18-14(9-23-19(22)24-18)17(25-26)12-4-7-16(15(20)8-12)27-10-11-2-5-13(21)6-3-11/h4,7-9,11,13H,2-3,5-6,10,21H2,1H3,(H2,22,23,24)
InChIKeyMYTYKOZIRPDGSI-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.65
Rot. Bonds4

About 3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine

3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 129073107) has the molecular formula C19H23FN6O and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID129073107
Molecular FormulaC19H23FN6O
Molecular Weight370.43 g/mol
Exact Mass370.19
IUPAC Name3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1nc(-c2ccc(OCC3CCC(N)CC3)c(F)c2)c2cnc(N)nc21
InChIInChI=1S/C19H23FN6O/c1-26-18-14(9-23-19(22)24-18)17(25-26)12-4-7-16(15(20)8-12)27-10-11-2-5-13(21)6-3-11/h4,7-9,11,13H,2-3,5-6,10,21H2,1H3,(H2,22,23,24)
InChIKeyMYTYKOZIRPDGSI-UHFFFAOYSA-N
XLogP2.65
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine (CID 129073107) is 3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is Cn1nc(-c2ccc(OCC3CCC(N)CC3)c(F)c2)c2cnc(N)nc21.
What is the InChIKey of 3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is MYTYKOZIRPDGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O/c1-26-18-14(9-23-19(22)24-18)17(25-26)12-4-7-16(15(20)8-12)27-10-11-2-5-13(21)6-3-11/h4,7-9,11,13H,2-3,5-6,10,21H2,1H3,(H2,22,23,24).
What are the key properties of 3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine?
3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 370.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-aminocyclohexyl)methoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 129073107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).