6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine

C18H18F2N6O2 — CID 169088585

IUPAC6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine
SMILESFC(F)Oc1ncnc(C2CC2)c1-c1ncc2cnn(C3CCCCO3)c2n1
InChIInChI=1S/C18H18F2N6O2/c19-18(20)28-17-13(14(10-4-5-10)22-9-23-17)15-21-7-11-8-24-26(16(11)25-15)12-3-1-2-6-27-12/h7-10,12,18H,1-6H2
InChIKeyINQMZSKTDBCKCF-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.46
Rot. Bonds5

About 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine

6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine (PubChem CID 169088585) has the molecular formula C18H18F2N6O2 and a molecular weight of 388.38 g/mol. Its IUPAC name is 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine
PubChem CID169088585
Molecular FormulaC18H18F2N6O2
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine
SMILESFC(F)Oc1ncnc(C2CC2)c1-c1ncc2cnn(C3CCCCO3)c2n1
InChIInChI=1S/C18H18F2N6O2/c19-18(20)28-17-13(14(10-4-5-10)22-9-23-17)15-21-7-11-8-24-26(16(11)25-15)12-3-1-2-6-27-12/h7-10,12,18H,1-6H2
InChIKeyINQMZSKTDBCKCF-UHFFFAOYSA-N
XLogP3.46
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine (CID 169088585) is 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine is FC(F)Oc1ncnc(C2CC2)c1-c1ncc2cnn(C3CCCCO3)c2n1.
What is the InChIKey of 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is INQMZSKTDBCKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O2/c19-18(20)28-17-13(14(10-4-5-10)22-9-23-17)15-21-7-11-8-24-26(16(11)25-15)12-3-1-2-6-27-12/h7-10,12,18H,1-6H2.
What are the key properties of 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine?
6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 388.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 169088585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).