1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone

C26H35N5O2 — CID 118272398

IUPAC1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone
SMILESCCc1cnc(N2CCC([C@@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)cn3)CC2)nc1
InChIInChI=1S/C26H35N5O2/c1-2-19-16-28-26(29-17-19)31-11-6-21(7-12-31)23-15-22(23)8-13-33-24-5-4-20(18-27-24)14-25(32)30-9-3-10-30/h4-5,16-18,21-23H,2-3,6-15H2,1H3/t22-,23+/m1/s1
InChIKeyJXVFHACWVIWSQS-PKTZIBPZSA-N
MW449.60 g/mol
LogP3.53
Rot. Bonds9

About 1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone

1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone (PubChem CID 118272398) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone
PubChem CID118272398
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone
SMILESCCc1cnc(N2CCC([C@@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)cn3)CC2)nc1
InChIInChI=1S/C26H35N5O2/c1-2-19-16-28-26(29-17-19)31-11-6-21(7-12-31)23-15-22(23)8-13-33-24-5-4-20(18-27-24)14-25(32)30-9-3-10-30/h4-5,16-18,21-23H,2-3,6-15H2,1H3/t22-,23+/m1/s1
InChIKeyJXVFHACWVIWSQS-PKTZIBPZSA-N
XLogP3.53
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azetidin-1-yl)-2-[2-[2-(azetidin-1-yl)-1-[6-[2-[(1R,2R)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]-2-oxoethyl]-3H-oxadiazol-4-yl]-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone
CID 118271964
1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 123401204
1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71571816
2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone
CID 78117252
1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71571693
1-(azetidin-1-yl)-2-[4-[2-[(1S)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 70856262
2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone
CID 78116744
1-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]propan-1-one
CID 78097415
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 78116890
2-[4-[2-[2-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2,6-difluorophenyl]acetic acid
CID 123604087
2-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]methoxymethyl]phenyl]ethanol
CID 78031242
1-morpholin-4-yl-2-[4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 66563260

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone (CID 118272398) is 1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone is CCc1cnc(N2CCC([C@@H]3C[C@H]3CCOc3ccc(CC(=O)N4CCC4)cn3)CC2)nc1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone?
The InChIKey is JXVFHACWVIWSQS-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-2-19-16-28-26(29-17-19)31-11-6-21(7-12-31)23-15-22(23)8-13-33-24-5-4-20(18-27-24)14-25(32)30-9-3-10-30/h4-5,16-18,21-23H,2-3,6-15H2,1H3/t22-,23+/m1/s1.
What are the key properties of 1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone?
1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone has a molecular weight of 449.60 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone is sourced from PubChem (CID 118272398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).