2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid

C36H33ClF5N7O6 — CID 158344994

IUPAC2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCOc1cc(C)nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1.COc1cc(C)nc(Cl)n1
InChIInChI=1S/C30H26F5N5O5.C6H7ClN2O/c1-15-10-24(44-2)39-27(37-15)19-6-5-16(18-4-3-7-36-26(18)19)11-22(29(42)43)38-28(41)25-20(31)12-17(13-21(25)32)40-8-9-45-14-23(40)30(33,34)35;1-4-3-5(10-2)9-6(7)8-4/h3-7,10,12-13,22-23H,8-9,11,14H2,1-2H3,(H,38,41)(H,42,43);3H,1-2H3/t22-,23+;/m0./s1
InChIKeyGRPUNWRHELRVEU-PEADMDKFSA-N
MW790.15 g/mol
LogP5.93
Rot. Bonds9

About 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid

2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 158344994) has the molecular formula C36H33ClF5N7O6 and a molecular weight of 790.15 g/mol. Its IUPAC name is 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
PubChem CID158344994
Molecular FormulaC36H33ClF5N7O6
Molecular Weight790.15 g/mol
Exact Mass789.21
IUPAC Name2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCOc1cc(C)nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1.COc1cc(C)nc(Cl)n1
InChIInChI=1S/C30H26F5N5O5.C6H7ClN2O/c1-15-10-24(44-2)39-27(37-15)19-6-5-16(18-4-3-7-36-26(18)19)11-22(29(42)43)38-28(41)25-20(31)12-17(13-21(25)32)40-8-9-45-14-23(40)30(33,34)35;1-4-3-5(10-2)9-6(7)8-4/h3-7,10,12-13,22-23H,8-9,11,14H2,1-2H3,(H,38,41)(H,42,43);3H,1-2H3/t22-,23+;/m0./s1
InChIKeyGRPUNWRHELRVEU-PEADMDKFSA-N
XLogP5.93
TPSA161.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.15
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid with MolForge

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Related Compounds

[4-[[6-(6-Methoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 137643859
US11116760, Example 93
CID 146566775
US11116760, Example 99
CID 146566791
US11116760, Example 92
CID 146567055
US11116760, Example 97
CID 146567071
US11116760, Example 194
CID 146614405
US11116760, Example 301
CID 146614450
US11116760, Example 299
CID 146614452
US11116760, Example 465
CID 146614483
US11116760, Example 263
CID 146614511
US11116760, Example 261
CID 146614512
US11116760, Example 233
CID 146614666

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid (CID 158344994) is 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid is COc1cc(C)nc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)n1.COc1cc(C)nc(Cl)n1.
What is the InChIKey of 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is GRPUNWRHELRVEU-PEADMDKFSA-N. The full InChI is InChI=1S/C30H26F5N5O5.C6H7ClN2O/c1-15-10-24(44-2)39-27(37-15)19-6-5-16(18-4-3-7-36-26(18)19)11-22(29(42)43)38-28(41)25-20(31)12-17(13-21(25)32)40-8-9-45-14-23(40)30(33,34)35;1-4-3-5(10-2)9-6(7)8-4/h3-7,10,12-13,22-23H,8-9,11,14H2,1-2H3,(H,38,41)(H,42,43);3H,1-2H3/t22-,23+;/m0./s1.
What are the key properties of 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 790.15 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-6-methylpyrimidine;(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-6-methylpyrimidin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 158344994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).