N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide

C21H27FN4O3 — CID 122497838

IUPACN-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncc(-c3ncc(C)cn3)cc2F)CC1
InChIInChI=1S/C21H27FN4O3/c1-13-9-23-20(24-10-13)16-8-19(22)21(25-11-16)29-18-6-4-17(5-7-18)28-12-14(2)26-15(3)27/h8-11,14,17-18H,4-7,12H2,1-3H3,(H,26,27)/t14-,17?,18?/m0/s1
InChIKeyMHRYAQZHEZSLAS-NNGSBXSVSA-N
MW402.47 g/mol
LogP3.22
Rot. Bonds7

About N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497838) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497838
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC NameN-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncc(-c3ncc(C)cn3)cc2F)CC1
InChIInChI=1S/C21H27FN4O3/c1-13-9-23-20(24-10-13)16-8-19(22)21(25-11-16)29-18-6-4-17(5-7-18)28-12-14(2)26-15(3)27/h8-11,14,17-18H,4-7,12H2,1-3H3,(H,26,27)/t14-,17?,18?/m0/s1
InChIKeyMHRYAQZHEZSLAS-NNGSBXSVSA-N
XLogP3.22
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxypropyl)-2-{4-[4-(2-pyridinyl)-2-pyrimidinyl]phenoxy}acetamide
CID 4252590
1-[(3R)-3-[5-fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59174291
1-[3-[5-Fluoro-2-(3-methoxyanilino)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 59174558
(S)-3-(2-((S)-1-(6-(4-fluorophenoxy)pyridin-3-yl)ethylamino)pyrimidin-4-yl)-4-isopropyloxazolidin-2-one
CID 86730283
(4S)-3-[2-[[(1S)-1-(6-phenoxy-3-pyridinyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489989
N-[1-[4-[1-(5-propylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643404
N-[(1S)-1-[4-[1-[2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643408
N-[(1S)-1-[4-[1-(5-propylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643644
N-[(1S)-1-[4-[1-(5-tert-butylpyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643646
N-[(1S)-1-[4-[1-[5-(4-fluorophenyl)pyrimidin-2-yl]azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 89643657
(4S)-3-[5-fluoro-2-[[(1S)-1-(4-propan-2-yloxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90349519
US9434719, 334 as TFA salt
CID 90417127

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide (CID 122497838) is N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ncc(-c3ncc(C)cn3)cc2F)CC1.
What is the InChIKey of N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is MHRYAQZHEZSLAS-NNGSBXSVSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-13-9-23-20(24-10-13)16-8-19(22)21(25-11-16)29-18-6-4-17(5-7-18)28-12-14(2)26-15(3)27/h8-11,14,17-18H,4-7,12H2,1-3H3,(H,26,27)/t14-,17?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 402.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[[3-fluoro-5-(5-methylpyrimidin-2-yl)-2-pyridinyl]oxy]cyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).