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

C33H29F4N7O6 — CID 146614406

IUPACmethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3cncnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H29F4N7O6/c1-17-11-19(43-9-10-50-15-25(43)33(35,36)37)13-22(34)26(17)29(45)41-23(31(47)49-3)12-18-6-7-24(27-20(18)5-4-8-39-27)44-30(46)21-14-38-16-40-28(21)42(2)32(44)48/h4-8,11,13-14,16,23,25H,9-10,12,15H2,1-3H3,(H,41,45)/t23-,25+/m0/s1
InChIKeyGNEPUWLLEZLULD-UKILVPOCSA-N
MW695.63 g/mol
LogP2.76
Rot. Bonds7

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

methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 146614406) has the molecular formula C33H29F4N7O6 and a molecular weight of 695.63 g/mol. Its IUPAC name is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID146614406
Molecular FormulaC33H29F4N7O6
Molecular Weight695.63 g/mol
Exact Mass695.21
IUPAC Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3cncnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H29F4N7O6/c1-17-11-19(43-9-10-50-15-25(43)33(35,36)37)13-22(34)26(17)29(45)41-23(31(47)49-3)12-18-6-7-24(27-20(18)5-4-8-39-27)44-30(46)21-14-38-16-40-28(21)42(2)32(44)48/h4-8,11,13-14,16,23,25H,9-10,12,15H2,1-3H3,(H,41,45)/t23-,25+/m0/s1
InChIKeyGNEPUWLLEZLULD-UKILVPOCSA-N
XLogP2.76
TPSA150.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.63
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 146614406) is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cncnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is GNEPUWLLEZLULD-UKILVPOCSA-N. The full InChI is InChI=1S/C33H29F4N7O6/c1-17-11-19(43-9-10-50-15-25(43)33(35,36)37)13-22(34)26(17)29(45)41-23(31(47)49-3)12-18-6-7-24(27-20(18)5-4-8-39-27)44-30(46)21-14-38-16-40-28(21)42(2)32(44)48/h4-8,11,13-14,16,23,25H,9-10,12,15H2,1-3H3,(H,41,45)/t23-,25+/m0/s1.
What are the key properties of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 695.63 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 146614406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).