N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H28FN5O2 — CID 91825193

IUPACN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC(C)C4)c3F)C2)cc1
InChIInChI=1S/C22H28FN5O2/c1-14-10-28(11-14)22-20(23)21(24-13-25-22)27-9-8-19(12-27)30-18-6-4-17(5-7-18)15(2)26-16(3)29/h4-7,13-15,19H,8-12H2,1-3H3,(H,26,29)/t15-,19+/m0/s1
InChIKeyMPXGMIUZRNLGJX-HNAYVOBHSA-N
MW413.50 g/mol
LogP2.93
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825193) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91825193
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC(C)C4)c3F)C2)cc1
InChIInChI=1S/C22H28FN5O2/c1-14-10-28(11-14)22-20(23)21(24-13-25-22)27-9-8-19(12-27)30-18-6-4-17(5-7-18)15(2)26-16(3)29/h4-7,13-15,19H,8-12H2,1-3H3,(H,26,29)/t15-,19+/m0/s1
InChIKeyMPXGMIUZRNLGJX-HNAYVOBHSA-N
XLogP2.93
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N4-[2-(4-Fluorophenoxy)ethyl]-N6-[(1S)-(1-phenylethyl)]pyrimidine-4,6-diamine
CID 44393171
N-{3-[4-(2-Isopropoxypyrimidin-5-yloxy)phenyl]-1-methylpropyl}acetamide
CID 49858287
(R)-1-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one
CID 71474166
(S)-1-(3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one
CID 86721808
(4S)-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489748
(4S)-3-[2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490149
1-propan-2-yl-7-[[(1S)-1-[4-[(1-prop-2-enoylazetidin-3-yl)methoxy]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540084
(4S)-3-[2-[[(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542090
(4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542091
(4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542092
(4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542191
N-[(1S)-1-[4-[1-(5-bromopyrimidin-2-yl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 71620785

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825193) is N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC(C)C4)c3F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is MPXGMIUZRNLGJX-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-14-10-28(11-14)22-20(23)21(24-13-25-22)27-9-8-19(12-27)30-18-6-4-17(5-7-18)15(2)26-16(3)29/h4-7,13-15,19H,8-12H2,1-3H3,(H,26,29)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-fluoro-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).