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

C22H28N4O2 — CID 157122584

IUPAC(3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide
SMILESCCNC(=O)C[C@@H](C)c1ccc(OC2CN(c3ncc(C4CC4)cn3)C2)cc1
InChIInChI=1S/C22H28N4O2/c1-3-23-21(27)10-15(2)16-6-8-19(9-7-16)28-20-13-26(14-20)22-24-11-18(12-25-22)17-4-5-17/h6-9,11-12,15,17,20H,3-5,10,13-14H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyAIDLMOKZMMZFCN-OAHLLOKOSA-N
MW380.49 g/mol
LogP3.25
Rot. Bonds8

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

(3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide (PubChem CID 157122584) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide.

Molecular Properties

Compound Name(3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide
PubChem CID157122584
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide
SMILESCCNC(=O)C[C@@H](C)c1ccc(OC2CN(c3ncc(C4CC4)cn3)C2)cc1
InChIInChI=1S/C22H28N4O2/c1-3-23-21(27)10-15(2)16-6-8-19(9-7-16)28-20-13-26(14-20)22-24-11-18(12-25-22)17-4-5-17/h6-9,11-12,15,17,20H,3-5,10,13-14H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyAIDLMOKZMMZFCN-OAHLLOKOSA-N
XLogP3.25
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-3-oxohexanenitrile
CID 159833159
(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-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158419008
ethyl 2-[3-[4-(1-acetamidoethyl)phenoxy]azetidin-1-yl]pyrimidine-5-carboxylate
CID 123136125
methyl 3-[4-(4-phenylcyclohexyl)oxyphenyl]butanoate
CID 70954099
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695
(4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 160796338
(4R)-4-[4-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 157482261
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide?
The IUPAC name of (3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide (CID 157122584) is (3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide.
What is the SMILES notation for (3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide?
The canonical SMILES for (3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide is CCNC(=O)C[C@@H](C)c1ccc(OC2CN(c3ncc(C4CC4)cn3)C2)cc1.
What is the InChIKey of (3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide?
The InChIKey is AIDLMOKZMMZFCN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-3-23-21(27)10-15(2)16-6-8-19(9-7-16)28-20-13-26(14-20)22-24-11-18(12-25-22)17-4-5-17/h6-9,11-12,15,17,20H,3-5,10,13-14H2,1-2H3,(H,23,27)/t15-/m1/s1.
What are the key properties of (3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide?
(3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide has a molecular weight of 380.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[1-(5-cyclopropylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]-N-ethylbutanamide is sourced from PubChem (CID 157122584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).