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

C21H26ClFN4O4 — CID 122497856

IUPACN-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncnc(OCc3ccc(F)cn3)c2Cl)CC1
InChIInChI=1S/C21H26ClFN4O4/c1-13(27-14(2)28)10-29-17-5-7-18(8-6-17)31-21-19(22)20(25-12-26-21)30-11-16-4-3-15(23)9-24-16/h3-4,9,12-13,17-18H,5-8,10-11H2,1-2H3,(H,27,28)/t13-,17?,18?/m0/s1
InChIKeyLMWBMGSUOZMXEN-TZYSRNFLSA-N
MW452.91 g/mol
LogP3.47
Rot. Bonds9

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

N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497856) has the molecular formula C21H26ClFN4O4 and a molecular weight of 452.91 g/mol. Its IUPAC name is N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497856
Molecular FormulaC21H26ClFN4O4
Molecular Weight452.91 g/mol
Exact Mass452.16
IUPAC NameN-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2ncnc(OCc3ccc(F)cn3)c2Cl)CC1
InChIInChI=1S/C21H26ClFN4O4/c1-13(27-14(2)28)10-29-17-5-7-18(8-6-17)31-21-19(22)20(25-12-26-21)30-11-16-4-3-15(23)9-24-16/h3-4,9,12-13,17-18H,5-8,10-11H2,1-2H3,(H,27,28)/t13-,17?,18?/m0/s1
InChIKeyLMWBMGSUOZMXEN-TZYSRNFLSA-N
XLogP3.47
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide with MolForge

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Related Compounds

US10150728, Example I-360
CID 122497193
US10150728, Example I-459
CID 122497630
US10150728, Example I-467
CID 122497665
US10150728, Example I-523
CID 122497669
US10150728, Example I-460
CID 122497702
US10150728, Example I-457
CID 122497881
US10150728, Example I-405
CID 122497918
US10150728, Example I-522
CID 122497999
US10150728, Example I-354
CID 122498046
US10150728, Example I-363
CID 122498053
US10150728, Example I-351
CID 122498058
US10150728, Example I-437
CID 122498068

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497856) is N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2ncnc(OCc3ccc(F)cn3)c2Cl)CC1.
What is the InChIKey of N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is LMWBMGSUOZMXEN-TZYSRNFLSA-N. The full InChI is InChI=1S/C21H26ClFN4O4/c1-13(27-14(2)28)10-29-17-5-7-18(8-6-17)31-21-19(22)20(25-12-26-21)30-11-16-4-3-15(23)9-24-16/h3-4,9,12-13,17-18H,5-8,10-11H2,1-2H3,(H,27,28)/t13-,17?,18?/m0/s1.
What are the key properties of N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 452.91 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]pyrimidin-4-yl]oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).