(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]propanoic acid

C32H27F4N7O6 — CID 146566895

IUPAC(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]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cncnc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C32H27F4N7O6/c1-16-10-18(42-8-9-49-14-24(42)32(34,35)36)12-21(33)25(16)28(44)40-22(30(46)47)11-17-5-6-23(26-19(17)4-3-7-38-26)43-29(45)20-13-37-15-39-27(20)41(2)31(43)48/h3-7,10,12-13,15,22,24H,8-9,11,14H2,1-2H3,(H,40,44)(H,46,47)/t22-,24+/m0/s1
InChIKeyQPHAWLPWVZVELH-LADGPHEKSA-N
MW681.60 g/mol
LogP2.67
Rot. Bonds7

About (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]propanoic acid

(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]propanoic acid (PubChem CID 146566895) has the molecular formula C32H27F4N7O6 and a molecular weight of 681.60 g/mol. Its IUPAC name is (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]propanoic acid.

Molecular Properties

Compound Name(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]propanoic acid
PubChem CID146566895
Molecular FormulaC32H27F4N7O6
Molecular Weight681.60 g/mol
Exact Mass681.20
IUPAC Name(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]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cncnc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C32H27F4N7O6/c1-16-10-18(42-8-9-49-14-24(42)32(34,35)36)12-21(33)25(16)28(44)40-22(30(46)47)11-17-5-6-23(26-19(17)4-3-7-38-26)43-29(45)20-13-37-15-39-27(20)41(2)31(43)48/h3-7,10,12-13,15,22,24H,8-9,11,14H2,1-2H3,(H,40,44)(H,46,47)/t22-,24+/m0/s1
InChIKeyQPHAWLPWVZVELH-LADGPHEKSA-N
XLogP2.67
TPSA161.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.60
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]propanoic acid?
The IUPAC name of (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]propanoic acid (CID 146566895) is (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]propanoic acid.
What is the SMILES notation for (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]propanoic acid?
The canonical SMILES for (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]propanoic acid is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cncnc3n(C)c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of (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]propanoic acid?
The InChIKey is QPHAWLPWVZVELH-LADGPHEKSA-N. The full InChI is InChI=1S/C32H27F4N7O6/c1-16-10-18(42-8-9-49-14-24(42)32(34,35)36)12-21(33)25(16)28(44)40-22(30(46)47)11-17-5-6-23(26-19(17)4-3-7-38-26)43-29(45)20-13-37-15-39-27(20)41(2)31(43)48/h3-7,10,12-13,15,22,24H,8-9,11,14H2,1-2H3,(H,40,44)(H,46,47)/t22-,24+/m0/s1.
What are the key properties of (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]propanoic acid?
(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]propanoic acid has a molecular weight of 681.60 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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]propanoic acid is sourced from PubChem (CID 146566895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).