6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane

C22H19F2N5O — CID 155779860

IUPAC6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESFc1cc(C2CC2c2cnc(-c3ncccn3)nc2)cc(N2CC3(COC3)C2)c1F
InChIInChI=1S/C22H19F2N5O/c23-17-4-13(5-18(19(17)24)29-9-22(10-29)11-30-12-22)15-6-16(15)14-7-27-21(28-8-14)20-25-2-1-3-26-20/h1-5,7-8,15-16H,6,9-12H2
InChIKeyBAZAXRCMKCJEPM-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.32
Rot. Bonds4

About 6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane

6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 155779860) has the molecular formula C22H19F2N5O and a molecular weight of 407.42 g/mol. Its IUPAC name is 6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID155779860
Molecular FormulaC22H19F2N5O
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESFc1cc(C2CC2c2cnc(-c3ncccn3)nc2)cc(N2CC3(COC3)C2)c1F
InChIInChI=1S/C22H19F2N5O/c23-17-4-13(5-18(19(17)24)29-9-22(10-29)11-30-12-22)15-6-16(15)14-7-27-21(28-8-14)20-25-2-1-3-26-20/h1-5,7-8,15-16H,6,9-12H2
InChIKeyBAZAXRCMKCJEPM-UHFFFAOYSA-N
XLogP3.32
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane (CID 155779860) is 6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane is Fc1cc(C2CC2c2cnc(-c3ncccn3)nc2)cc(N2CC3(COC3)C2)c1F.
What is the InChIKey of 6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is BAZAXRCMKCJEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O/c23-17-4-13(5-18(19(17)24)29-9-22(10-29)11-30-12-22)15-6-16(15)14-7-27-21(28-8-14)20-25-2-1-3-26-20/h1-5,7-8,15-16H,6,9-12H2.
What are the key properties of 6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 407.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 155779860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).