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

C21H26ClFN4O4 — CID 122497881

IUPACN-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1(C)CC(COc2ncnc(OCc3ccc(F)cn3)c2Cl)C1
InChIInChI=1S/C21H26ClFN4O4/c1-13(27-14(2)28)9-31-21(3)6-15(7-21)10-29-19-18(22)20(26-12-25-19)30-11-17-5-4-16(23)8-24-17/h4-5,8,12-13,15H,6-7,9-11H2,1-3H3,(H,27,28)/t13-,15?,21?/m0/s1
InChIKeyHQGXNHBTBHUERK-PCODGMICSA-N
MW452.91 g/mol
LogP3.33
Rot. Bonds10

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

N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497881) has the molecular formula C21H26ClFN4O4 and a molecular weight of 452.91 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497881
Molecular FormulaC21H26ClFN4O4
Molecular Weight452.91 g/mol
Exact Mass452.16
IUPAC NameN-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1(C)CC(COc2ncnc(OCc3ccc(F)cn3)c2Cl)C1
InChIInChI=1S/C21H26ClFN4O4/c1-13(27-14(2)28)9-31-21(3)6-15(7-21)10-29-19-18(22)20(26-12-25-19)30-11-17-5-4-16(23)8-24-17/h4-5,8,12-13,15H,6-7,9-11H2,1-3H3,(H,27,28)/t13-,15?,21?/m0/s1
InChIKeyHQGXNHBTBHUERK-PCODGMICSA-N
XLogP3.33
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 53.33
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-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide (CID 122497881) is N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1(C)CC(COc2ncnc(OCc3ccc(F)cn3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is HQGXNHBTBHUERK-PCODGMICSA-N. The full InChI is InChI=1S/C21H26ClFN4O4/c1-13(27-14(2)28)9-31-21(3)6-15(7-21)10-29-19-18(22)20(26-12-25-19)30-11-17-5-4-16(23)8-24-17/h4-5,8,12-13,15H,6-7,9-11H2,1-3H3,(H,27,28)/t13-,15?,21?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 452.91 g/mol, XLogP of 3.33, 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-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxymethyl]-1-methylcyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).