N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide

C32H29F6N7O2 — CID 87507239

IUPACN-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide
SMILESCCc1ccc(N(C(=O)C(F)(F)F)c2ccc(F)cc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C32H29F6N7O2/c1-4-18-8-11-21(44(29(46)32(36,37)38)20-12-9-19(33)10-13-20)16-22(18)26-23-17-40-31(47)45(27-24(34)6-5-7-25(27)35)28(23)42-30(41-26)39-14-15-43(2)3/h5-13,16H,4,14-15,17H2,1-3H3,(H,40,47)(H,39,41,42)
InChIKeyXYHLYPFDZLLCEN-UHFFFAOYSA-N
MW657.62 g/mol
LogP6.69
Rot. Bonds9

About N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide

N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide (PubChem CID 87507239) has the molecular formula C32H29F6N7O2 and a molecular weight of 657.62 g/mol. Its IUPAC name is N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide
PubChem CID87507239
Molecular FormulaC32H29F6N7O2
Molecular Weight657.62 g/mol
Exact Mass657.23
IUPAC NameN-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide
SMILESCCc1ccc(N(C(=O)C(F)(F)F)c2ccc(F)cc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C32H29F6N7O2/c1-4-18-8-11-21(44(29(46)32(36,37)38)20-12-9-19(33)10-13-20)16-22(18)26-23-17-40-31(47)45(27-24(34)6-5-7-25(27)35)28(23)42-30(41-26)39-14-15-43(2)3/h5-13,16H,4,14-15,17H2,1-3H3,(H,40,47)(H,39,41,42)
InChIKeyXYHLYPFDZLLCEN-UHFFFAOYSA-N
XLogP6.69
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.62
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide?
The IUPAC name of N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide (CID 87507239) is N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide is CCc1ccc(N(C(=O)C(F)(F)F)c2ccc(F)cc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide?
The InChIKey is XYHLYPFDZLLCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N7O2/c1-4-18-8-11-21(44(29(46)32(36,37)38)20-12-9-19(33)10-13-20)16-22(18)26-23-17-40-31(47)45(27-24(34)6-5-7-25(27)35)28(23)42-30(41-26)39-14-15-43(2)3/h5-13,16H,4,14-15,17H2,1-3H3,(H,40,47)(H,39,41,42).
What are the key properties of N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide?
N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide has a molecular weight of 657.62 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylphenyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 87507239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).