(5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile

C22H24N4O2 — CID 159833159

IUPAC(5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile
SMILESC[C@H](CC(=O)CC#N)c1ccc(OC2CN(c3ncc(C4CC4)cn3)C2)cc1
InChIInChI=1S/C22H24N4O2/c1-15(10-19(27)8-9-23)16-4-6-20(7-5-16)28-21-13-26(14-21)22-24-11-18(12-25-22)17-2-3-17/h4-7,11-12,15,17,21H,2-3,8,10,13-14H2,1H3/t15-/m1/s1
InChIKeyNNSFTYGJPBPJPA-OAHLLOKOSA-N
MW376.46 g/mol
LogP3.60
Rot. Bonds8

About (5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile

(5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile (PubChem CID 159833159) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile.

Molecular Properties

Compound Name(5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile
PubChem CID159833159
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name(5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile
SMILESC[C@H](CC(=O)CC#N)c1ccc(OC2CN(c3ncc(C4CC4)cn3)C2)cc1
InChIInChI=1S/C22H24N4O2/c1-15(10-19(27)8-9-23)16-4-6-20(7-5-16)28-21-13-26(14-21)22-24-11-18(12-25-22)17-2-3-17/h4-7,11-12,15,17,21H,2-3,8,10,13-14H2,1H3/t15-/m1/s1
InChIKeyNNSFTYGJPBPJPA-OAHLLOKOSA-N
XLogP3.60
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide
CID 157122584
(3R)-3-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N,N-dimethylbutanamide
CID 158833109
(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824921
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695
ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate
CID 123136125
4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158419008
methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate
CID 70954099
(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 161006415
(4R)-4-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 149470737
(4R)-4-[4-[(3R)-1-[2-(3,3-difluoropyrrolidin-1-yl)-5-fluoropyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158160374
(4R)-4-[4-(1-isoquinolin-1-ylazetidin-3-yl)oxyphenyl]pentan-2-one
CID 159004367

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile?
The IUPAC name of (5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile (CID 159833159) is (5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile.
What is the SMILES notation for (5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile?
The canonical SMILES for (5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile is C[C@H](CC(=O)CC#N)c1ccc(OC2CN(c3ncc(C4CC4)cn3)C2)cc1.
What is the InChIKey of (5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile?
The InChIKey is NNSFTYGJPBPJPA-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15(10-19(27)8-9-23)16-4-6-20(7-5-16)28-21-13-26(14-21)22-24-11-18(12-25-22)17-2-3-17/h4-7,11-12,15,17,21H,2-3,8,10,13-14H2,1H3/t15-/m1/s1.
What are the key properties of (5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile?
(5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile has a molecular weight of 376.46 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile is sourced from PubChem (CID 159833159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).