(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one

C21H26F2N4O — CID 152960067

IUPAC(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3ccnc(N(C)CC(F)F)n3)C2)cc1
InChIInChI=1S/C21H26F2N4O/c1-14(10-15(2)28)16-4-6-17(7-5-16)18-11-27(12-18)20-8-9-24-21(25-20)26(3)13-19(22)23/h4-9,14,18-19H,10-13H2,1-3H3/t14-/m1/s1
InChIKeyUQJTZCJSZSQKTA-CQSZACIVSA-N
MW388.46 g/mol
LogP3.86
Rot. Bonds8

About (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one

(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one (PubChem CID 152960067) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
PubChem CID152960067
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3ccnc(N(C)CC(F)F)n3)C2)cc1
InChIInChI=1S/C21H26F2N4O/c1-14(10-15(2)28)16-4-6-17(7-5-16)18-11-27(12-18)20-8-9-24-21(25-20)26(3)13-19(22)23/h4-9,14,18-19H,10-13H2,1-3H3/t14-/m1/s1
InChIKeyUQJTZCJSZSQKTA-CQSZACIVSA-N
XLogP3.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one (CID 152960067) is (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(C2CN(c3ccnc(N(C)CC(F)F)n3)C2)cc1.
What is the InChIKey of (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
The InChIKey is UQJTZCJSZSQKTA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26F2N4O/c1-14(10-15(2)28)16-4-6-17(7-5-16)18-11-27(12-18)20-8-9-24-21(25-20)26(3)13-19(22)23/h4-9,14,18-19H,10-13H2,1-3H3/t14-/m1/s1.
What are the key properties of (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one?
(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one has a molecular weight of 388.46 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 152960067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).