(4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one

C32H39ClN4O2 — CID 158144409

IUPAC(4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3ccnc(Cl)n3)C2)cc1.CC(=O)C[C@@H](C)c1ccc(C2CNC2)cc1
InChIInChI=1S/C18H20ClN3O.C14H19NO/c1-12(9-13(2)23)14-3-5-15(6-4-14)16-10-22(11-16)17-7-8-20-18(19)21-17;1-10(7-11(2)16)12-3-5-13(6-4-12)14-8-15-9-14/h3-8,12,16H,9-11H2,1-2H3;3-6,10,14-15H,7-9H2,1-2H3/t12-;10-/m11/s1
InChIKeyFUIMSZLUQVQZDD-FKXFFHFRSA-N
MW547.14 g/mol
LogP6.27
Rot. Bonds9

About (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one

(4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one (PubChem CID 158144409) has the molecular formula C32H39ClN4O2 and a molecular weight of 547.14 g/mol. Its IUPAC name is (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one
PubChem CID158144409
Molecular FormulaC32H39ClN4O2
Molecular Weight547.14 g/mol
Exact Mass546.28
IUPAC Name(4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(C2CN(c3ccnc(Cl)n3)C2)cc1.CC(=O)C[C@@H](C)c1ccc(C2CNC2)cc1
InChIInChI=1S/C18H20ClN3O.C14H19NO/c1-12(9-13(2)23)14-3-5-15(6-4-14)16-10-22(11-16)17-7-8-20-18(19)21-17;1-10(7-11(2)16)12-3-5-13(6-4-12)14-8-15-9-14/h3-8,12,16H,9-11H2,1-2H3;3-6,10,14-15H,7-9H2,1-2H3/t12-;10-/m11/s1
InChIKeyFUIMSZLUQVQZDD-FKXFFHFRSA-N
XLogP6.27
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.14
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one with MolForge

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Related Compounds

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N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide
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1-[2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]piperidin-4-yl]ethanone
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CID 152836794
(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
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(4R)-4-[4-[1-[2-[2,2-difluoroethyl(methyl)amino]-5-fluoropyrimidin-4-yl]azetidin-3-yl]phenyl]pentan-2-one
CID 152994788
(4R)-4-[4-[1-(2-fluoropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one
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N-{[4-(dimethylamino)pyrimidin-2-yl]methyl}-2,2-diphenylacetamide
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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one (CID 158144409) is (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(C2CN(c3ccnc(Cl)n3)C2)cc1.CC(=O)C[C@@H](C)c1ccc(C2CNC2)cc1.
What is the InChIKey of (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
The InChIKey is FUIMSZLUQVQZDD-FKXFFHFRSA-N. The full InChI is InChI=1S/C18H20ClN3O.C14H19NO/c1-12(9-13(2)23)14-3-5-15(6-4-14)16-10-22(11-16)17-7-8-20-18(19)21-17;1-10(7-11(2)16)12-3-5-13(6-4-12)14-8-15-9-14/h3-8,12,16H,9-11H2,1-2H3;3-6,10,14-15H,7-9H2,1-2H3/t12-;10-/m11/s1.
What are the key properties of (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one?
(4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one has a molecular weight of 547.14 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(azetidin-3-yl)phenyl]pentan-2-one;(4R)-4-[4-[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 158144409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).