(4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one

C41H50ClN7O4 — CID 161243698

IUPAC(4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(OC2CN(c3cc(Cl)ncn3)C2)cc1.CC(=O)C[C@@H](C)c1ccc(OC2CN(c3cc(N(C)CC4CC4)ncn3)C2)cc1
InChIInChI=1S/C23H30N4O2.C18H20ClN3O2/c1-16(10-17(2)28)19-6-8-20(9-7-19)29-21-13-27(14-21)23-11-22(24-15-25-23)26(3)12-18-4-5-18;1-12(7-13(2)23)14-3-5-15(6-4-14)24-16-9-22(10-16)18-8-17(19)20-11-21-18/h6-9,11,15-16,18,21H,4-5,10,12-14H2,1-3H3;3-6,8,11-12,16H,7,9-10H2,1-2H3/t16-;12-/m11/s1
InChIKeyVAIRHEDADFZFPZ-HLIUPHQXSA-N
MW740.35 g/mol
LogP7.15
Rot. Bonds15

About (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 161243698) has the molecular formula C41H50ClN7O4 and a molecular weight of 740.35 g/mol. Its IUPAC name is (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID161243698
Molecular FormulaC41H50ClN7O4
Molecular Weight740.35 g/mol
Exact Mass739.36
IUPAC Name(4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(OC2CN(c3cc(Cl)ncn3)C2)cc1.CC(=O)C[C@@H](C)c1ccc(OC2CN(c3cc(N(C)CC4CC4)ncn3)C2)cc1
InChIInChI=1S/C23H30N4O2.C18H20ClN3O2/c1-16(10-17(2)28)19-6-8-20(9-7-19)29-21-13-27(14-21)23-11-22(24-15-25-23)26(3)12-18-4-5-18;1-12(7-13(2)23)14-3-5-15(6-4-14)24-16-9-22(10-16)18-8-17(19)20-11-21-18/h6-9,11,15-16,18,21H,4-5,10,12-14H2,1-3H3;3-6,8,11-12,16H,7,9-10H2,1-2H3/t16-;12-/m11/s1
InChIKeyVAIRHEDADFZFPZ-HLIUPHQXSA-N
XLogP7.15
TPSA113.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.35
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one (CID 161243698) is (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(OC2CN(c3cc(Cl)ncn3)C2)cc1.CC(=O)C[C@@H](C)c1ccc(OC2CN(c3cc(N(C)CC4CC4)ncn3)C2)cc1.
What is the InChIKey of (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is VAIRHEDADFZFPZ-HLIUPHQXSA-N. The full InChI is InChI=1S/C23H30N4O2.C18H20ClN3O2/c1-16(10-17(2)28)19-6-8-20(9-7-19)29-21-13-27(14-21)23-11-22(24-15-25-23)26(3)12-18-4-5-18;1-12(7-13(2)23)14-3-5-15(6-4-14)24-16-9-22(10-16)18-8-17(19)20-11-21-18/h6-9,11,15-16,18,21H,4-5,10,12-14H2,1-3H3;3-6,8,11-12,16H,7,9-10H2,1-2H3/t16-;12-/m11/s1.
What are the key properties of (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 740.35 g/mol, XLogP of 7.15, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 161243698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).