(2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

C35H33F4N7O6 — CID 146614474

IUPAC(2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cc(N(C)C)ncc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C35H33F4N7O6/c1-18-12-20(45-10-11-52-17-27(45)35(37,38)39)14-23(36)29(18)31(47)42-24(33(49)50)13-19-7-8-25(30-21(19)6-5-9-40-30)46-32(48)22-15-28(43(2)3)41-16-26(22)44(4)34(46)51/h5-9,12,14-16,24,27H,10-11,13,17H2,1-4H3,(H,42,47)(H,49,50)/t24-,27+/m0/s1
InChIKeyUCXVPVMUPCXVTN-RPLLCQBOSA-N
MW723.68 g/mol
LogP3.34
Rot. Bonds8

About (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

(2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146614474) has the molecular formula C35H33F4N7O6 and a molecular weight of 723.68 g/mol. Its IUPAC name is (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146614474
Molecular FormulaC35H33F4N7O6
Molecular Weight723.68 g/mol
Exact Mass723.24
IUPAC Name(2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cc(N(C)C)ncc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C35H33F4N7O6/c1-18-12-20(45-10-11-52-17-27(45)35(37,38)39)14-23(36)29(18)31(47)42-24(33(49)50)13-19-7-8-25(30-21(19)6-5-9-40-30)46-32(48)22-15-28(43(2)3)41-16-26(22)44(4)34(46)51/h5-9,12,14-16,24,27H,10-11,13,17H2,1-4H3,(H,42,47)(H,49,50)/t24-,27+/m0/s1
InChIKeyUCXVPVMUPCXVTN-RPLLCQBOSA-N
XLogP3.34
TPSA151.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.68
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

Emvistegrast
CID 146614402
Ethyl N-[4-(6-trifluoromethylquinoxalin-2-yl)aminobenzoyl]-N'-pipe ridyl-2-carboxylate
CID 406627
US11116760, Example 356
CID 146566620
US11116760, Example 105
CID 146566768
US11116760, Example 101
CID 146566773
US11116760, Example 94
CID 146566832
US11116760, Example 406
CID 146566895
US11116760, Example 404
CID 146566933
US11116760, Example 402
CID 146566999
US11116760, Example 399
CID 146567060
US11116760, Example 110
CID 146567061
US11116760, Example 97
CID 146567071

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146614474) is (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cc(N(C)C)ncc3n(C)c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is UCXVPVMUPCXVTN-RPLLCQBOSA-N. The full InChI is InChI=1S/C35H33F4N7O6/c1-18-12-20(45-10-11-52-17-27(45)35(37,38)39)14-23(36)29(18)31(47)42-24(33(49)50)13-19-7-8-25(30-21(19)6-5-9-40-30)46-32(48)22-15-28(43(2)3)41-16-26(22)44(4)34(46)51/h5-9,12,14-16,24,27H,10-11,13,17H2,1-4H3,(H,42,47)(H,49,50)/t24-,27+/m0/s1.
What are the key properties of (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 723.68 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[6-(dimethylamino)-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).