[2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

C32H34F5N7O5 — CID 140509282

IUPAC[2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)NC(C)C)c(OC(=O)C(F)(F)F)c1-c1nc(NCCCN2CCOCC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C32H34F5N7O5/c1-17(2)40-28(45)19-9-8-18(3)23(26(19)49-29(46)32(35,36)37)24-20-16-39-31(47)44(25-21(33)6-4-7-22(25)34)27(20)42-30(41-24)38-10-5-11-43-12-14-48-15-13-43/h4,6-9,17H,5,10-16H2,1-3H3,(H,39,47)(H,40,45)(H,38,41,42)
InChIKeyKNEPGDXMBJTAHG-UHFFFAOYSA-N
MW691.66 g/mol
LogP4.83
Rot. Bonds10

About [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

[2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 140509282) has the molecular formula C32H34F5N7O5 and a molecular weight of 691.66 g/mol. Its IUPAC name is [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
PubChem CID140509282
Molecular FormulaC32H34F5N7O5
Molecular Weight691.66 g/mol
Exact Mass691.25
IUPAC Name[2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)NC(C)C)c(OC(=O)C(F)(F)F)c1-c1nc(NCCCN2CCOCC2)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C32H34F5N7O5/c1-17(2)40-28(45)19-9-8-18(3)23(26(19)49-29(46)32(35,36)37)24-20-16-39-31(47)44(25-21(33)6-4-7-22(25)34)27(20)42-30(41-24)38-10-5-11-43-12-14-48-15-13-43/h4,6-9,17H,5,10-16H2,1-3H3,(H,39,47)(H,40,45)(H,38,41,42)
InChIKeyKNEPGDXMBJTAHG-UHFFFAOYSA-N
XLogP4.83
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.66
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (CID 140509282) is [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is Cc1ccc(C(=O)NC(C)C)c(OC(=O)C(F)(F)F)c1-c1nc(NCCCN2CCOCC2)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is KNEPGDXMBJTAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F5N7O5/c1-17(2)40-28(45)19-9-8-18(3)23(26(19)49-29(46)32(35,36)37)24-20-16-39-31(47)44(25-21(33)6-4-7-22(25)34)27(20)42-30(41-24)38-10-5-11-43-12-14-48-15-13-43/h4,6-9,17H,5,10-16H2,1-3H3,(H,39,47)(H,40,45)(H,38,41,42).
What are the key properties of [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?
[2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 691.66 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[8-(2,6-difluorophenyl)-2-(3-morpholin-4-ylpropylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-3-methyl-6-(propan-2-ylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140509282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).