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

C21H25ClFN3O4 — CID 122497609

IUPACN-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cccc(F)c3)c2Cl)C1
InChIInChI=1S/C21H25ClFN3O4/c1-13(26-14(2)27)9-28-18-7-16(8-18)11-30-21-19(22)20(24-12-25-21)29-10-15-4-3-5-17(23)6-15/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,26,27)/t13-,16?,18?/m0/s1
InChIKeyHZGKNBNDBVZISF-BELGNNRLSA-N
MW437.90 g/mol
LogP3.55
Rot. Bonds10

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

N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497609) has the molecular formula C21H25ClFN3O4 and a molecular weight of 437.90 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497609
Molecular FormulaC21H25ClFN3O4
Molecular Weight437.90 g/mol
Exact Mass437.15
IUPAC NameN-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cccc(F)c3)c2Cl)C1
InChIInChI=1S/C21H25ClFN3O4/c1-13(26-14(2)27)9-28-18-7-16(8-18)11-30-21-19(22)20(24-12-25-21)29-10-15-4-3-5-17(23)6-15/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,26,27)/t13-,16?,18?/m0/s1
InChIKeyHZGKNBNDBVZISF-BELGNNRLSA-N
XLogP3.55
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10150728, Example I-360
CID 122497193
US10150728, Example I-390
CID 122497245
US10150728, Example I-342
CID 122497552
US10150728, Example I-350
CID 122497593
US10150728, Example I-417
CID 122497600
US10150728, Example I-383
CID 122497633
US10150728, Example I-349
CID 122497726
US10150728, Example I-457
CID 122497881
US10150728, Example I-405
CID 122497918
US10150728, Example I-461
CID 122498028
US10150728, Example I-354
CID 122498046
US10150728, Example I-351
CID 122498058

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497609) is N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(COc2ncnc(OCc3cccc(F)c3)c2Cl)C1.
What is the InChIKey of N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is HZGKNBNDBVZISF-BELGNNRLSA-N. The full InChI is InChI=1S/C21H25ClFN3O4/c1-13(26-14(2)27)9-28-18-7-16(8-18)11-30-21-19(22)20(24-12-25-21)29-10-15-4-3-5-17(23)6-15/h3-6,12-13,16,18H,7-11H2,1-2H3,(H,26,27)/t13-,16?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 437.90 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[5-chloro-6-[(3-fluorophenyl)methoxy]pyrimidin-4-yl]oxymethyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).