5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine

C23H23F2N5O2 — CID 155780186

IUPAC5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESCOCCOC1CN(c2cc([C@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)cc(F)c2F)C1
InChIInChI=1S/C23H23F2N5O2/c1-31-5-6-32-16-12-30(13-16)20-8-14(7-19(24)21(20)25)17-9-18(17)15-10-28-23(29-11-15)22-26-3-2-4-27-22/h2-4,7-8,10-11,16-18H,5-6,9,12-13H2,1H3/t17-,18+/m1/s1
InChIKeyZYDQWCYXQVWPPH-MSOLQXFVSA-N
MW439.47 g/mol
LogP3.33
Rot. Bonds8

About 5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine

5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 155780186) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
PubChem CID155780186
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESCOCCOC1CN(c2cc([C@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)cc(F)c2F)C1
InChIInChI=1S/C23H23F2N5O2/c1-31-5-6-32-16-12-30(13-16)20-8-14(7-19(24)21(20)25)17-9-18(17)15-10-28-23(29-11-15)22-26-3-2-4-27-22/h2-4,7-8,10-11,16-18H,5-6,9,12-13H2,1H3/t17-,18+/m1/s1
InChIKeyZYDQWCYXQVWPPH-MSOLQXFVSA-N
XLogP3.33
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780323
5-[(1R,2S)-2-(3,4-difluoro-5-pyrrolidin-1-ylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780081
6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane
CID 155779860
1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol
CID 155780099
5-[(1R,2S)-2-(4-fluoro-3,5-dimethoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780118
4-fluoro-1-(3-methoxypropyl)-6-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]benzimidazole
CID 155780214
5-[2-(4-fluoro-3-methoxy-5-methylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780306
5-[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779838
5-[(1R,2R)-2-(4-chloro-2-fluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779965
2-[5-[(1R,2S)-2-(3,4-difluoro-5-methoxyphenyl)cyclopropyl]-2-pyridinyl]pyrimidine
CID 155780225
7-fluoro-1-(3-methoxypropyl)-4-[(1R,2S)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]indazole
CID 155779982
3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]pyridine
CID 75515554

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine (CID 155780186) is 5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine is COCCOC1CN(c2cc([C@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)cc(F)c2F)C1.
What is the InChIKey of 5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is ZYDQWCYXQVWPPH-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-31-5-6-32-16-12-30(13-16)20-8-14(7-19(24)21(20)25)17-9-18(17)15-10-28-23(29-11-15)22-26-3-2-4-27-22/h2-4,7-8,10-11,16-18H,5-6,9,12-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of 5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine has a molecular weight of 439.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 155780186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).