2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

C18H16F5N5O2 — CID 169211641

IUPAC2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN(c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1)C1CC(O)C1
InChIInChI=1S/C18H16F5N5O2/c1-27(7-3-8(29)4-7)17-24-6-10-14(26-28(2)16(10)25-17)9-5-11(18(21,22)23)13(20)15(30)12(9)19/h5-8,29-30H,3-4H2,1-2H3
InChIKeyFSDZYCNWFUFUER-UHFFFAOYSA-N
MW429.35 g/mol
LogP2.99
Rot. Bonds3

About 2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol

2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 169211641) has the molecular formula C18H16F5N5O2 and a molecular weight of 429.35 g/mol. Its IUPAC name is 2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID169211641
Molecular FormulaC18H16F5N5O2
Molecular Weight429.35 g/mol
Exact Mass429.12
IUPAC Name2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN(c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1)C1CC(O)C1
InChIInChI=1S/C18H16F5N5O2/c1-27(7-3-8(29)4-7)17-24-6-10-14(26-28(2)16(10)25-17)9-5-11(18(21,22)23)13(20)15(30)12(9)19/h5-8,29-30H,3-4H2,1-2H3
InChIKeyFSDZYCNWFUFUER-UHFFFAOYSA-N
XLogP2.99
TPSA87.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol (CID 169211641) is 2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is CN(c1ncc2c(-c3cc(C(F)(F)F)c(F)c(O)c3F)nn(C)c2n1)C1CC(O)C1.
What is the InChIKey of 2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is FSDZYCNWFUFUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5N5O2/c1-27(7-3-8(29)4-7)17-24-6-10-14(26-28(2)16(10)25-17)9-5-11(18(21,22)23)13(20)15(30)12(9)19/h5-8,29-30H,3-4H2,1-2H3.
What are the key properties of 2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol?
2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 429.35 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[6-[(3-hydroxycyclobutyl)-methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 169211641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).