5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine

C23H23F2N5O2 — CID 155780323

IUPAC5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESCO[C@H]1CN(c2cc(C3CC3c3cnc(-c4ncccn4)nc3)cc(F)c2F)C[C@H]1OC
InChIInChI=1S/C23H23F2N5O2/c1-31-19-11-30(12-20(19)32-2)18-7-13(6-17(24)21(18)25)15-8-16(15)14-9-28-23(29-10-14)22-26-4-3-5-27-22/h3-7,9-10,15-16,19-20H,8,11-12H2,1-2H3/t15?,16?,19-,20+
InChIKeySJXMNGURYSUQGL-BIUPVWIKSA-N
MW439.47 g/mol
LogP3.33
Rot. Bonds6

About 5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine

5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 155780323) has the molecular formula C23H23F2N5O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
PubChem CID155780323
Molecular FormulaC23H23F2N5O2
Molecular Weight439.47 g/mol
Exact Mass439.18
IUPAC Name5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESCO[C@H]1CN(c2cc(C3CC3c3cnc(-c4ncccn4)nc3)cc(F)c2F)C[C@H]1OC
InChIInChI=1S/C23H23F2N5O2/c1-31-19-11-30(12-20(19)32-2)18-7-13(6-17(24)21(18)25)15-8-16(15)14-9-28-23(29-10-14)22-26-4-3-5-27-22/h3-7,9-10,15-16,19-20H,8,11-12H2,1-2H3/t15?,16?,19-,20+
InChIKeySJXMNGURYSUQGL-BIUPVWIKSA-N
XLogP3.33
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
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

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Related Compounds

5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780186
5-[(1R,2S)-2-(3,4-difluoro-5-pyrrolidin-1-ylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780081
(3R)-1-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrrolidin-3-ol
CID 155779894
5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780326
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
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
5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780084

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine (CID 155780323) is 5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine is CO[C@H]1CN(c2cc(C3CC3c3cnc(-c4ncccn4)nc3)cc(F)c2F)C[C@H]1OC.
What is the InChIKey of 5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is SJXMNGURYSUQGL-BIUPVWIKSA-N. The full InChI is InChI=1S/C23H23F2N5O2/c1-31-19-11-30(12-20(19)32-2)18-7-13(6-17(24)21(18)25)15-8-16(15)14-9-28-23(29-10-14)22-26-4-3-5-27-22/h3-7,9-10,15-16,19-20H,8,11-12H2,1-2H3/t15?,16?,19-,20+.
What are the key properties of 5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine has a molecular weight of 439.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 155780323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).