N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

C22H25ClN4O4 — CID 122496999

IUPACN-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cccc(C#N)c3)c2Cl)C1
InChIInChI=1S/C22H25ClN4O4/c1-14(27-15(2)28)10-29-19-7-18(8-19)12-31-22-20(23)21(25-13-26-22)30-11-17-5-3-4-16(6-17)9-24/h3-6,13-14,18-19H,7-8,10-12H2,1-2H3,(H,27,28)/t14-,18?,19?/m0/s1
InChIKeyABVUSADSEGZIHV-YCMKEVRSSA-N
MW444.92 g/mol
LogP3.28
Rot. Bonds10

About N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122496999) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122496999
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cccc(C#N)c3)c2Cl)C1
InChIInChI=1S/C22H25ClN4O4/c1-14(27-15(2)28)10-29-19-7-18(8-19)12-31-22-20(23)21(25-13-26-22)30-11-17-5-3-4-16(6-17)9-24/h3-6,13-14,18-19H,7-8,10-12H2,1-2H3,(H,27,28)/t14-,18?,19?/m0/s1
InChIKeyABVUSADSEGZIHV-YCMKEVRSSA-N
XLogP3.28
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122496999) is N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cccc(C#N)c3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is ABVUSADSEGZIHV-YCMKEVRSSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-14(27-15(2)28)10-29-19-7-18(8-19)12-31-22-20(23)21(25-13-26-22)30-11-17-5-3-4-16(6-17)9-24/h3-6,13-14,18-19H,7-8,10-12H2,1-2H3,(H,27,28)/t14-,18?,19?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 444.92 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[5-chloro-6-[(3-cyanophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122496999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).