N-(3,4-difluorophenyl)-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-trifluoroacetamide

C32H28F7N7O2 — CID 87507485

IUPACN-(3,4-difluorophenyl)-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-trifluoroacetamide
SMILESCCc1ccc(N(C(=O)C(F)(F)F)c2ccc(F)c(F)c2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C32H28F7N7O2/c1-4-17-8-9-18(45(29(47)32(37,38)39)19-10-11-22(33)25(36)15-19)14-20(17)26-21-16-41-31(48)46(27-23(34)6-5-7-24(27)35)28(21)43-30(42-26)40-12-13-44(2)3/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,41,48)(H,40,42,43)
InChIKeyDLYZZNJMVNVYFI-UHFFFAOYSA-N
MW675.61 g/mol
LogP6.82
Rot. Bonds9

About N-(3,4-difluorophenyl)-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-trifluoroacetamide

N-(3,4-difluorophenyl)-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-trifluoroacetamide (PubChem CID 87507485) has the molecular formula C32H28F7N7O2 and a molecular weight of 675.61 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-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-trifluoroacetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-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-trifluoroacetamide
PubChem CID87507485
Molecular FormulaC32H28F7N7O2
Molecular Weight675.61 g/mol
Exact Mass675.22
IUPAC NameN-(3,4-difluorophenyl)-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-trifluoroacetamide
SMILESCCc1ccc(N(C(=O)C(F)(F)F)c2ccc(F)c(F)c2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C32H28F7N7O2/c1-4-17-8-9-18(45(29(47)32(37,38)39)19-10-11-22(33)25(36)15-19)14-20(17)26-21-16-41-31(48)46(27-23(34)6-5-7-24(27)35)28(21)43-30(42-26)40-12-13-44(2)3/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,41,48)(H,40,42,43)
InChIKeyDLYZZNJMVNVYFI-UHFFFAOYSA-N
XLogP6.82
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.61
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3,4-difluorophenyl)-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-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-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-trifluoroacetamide?
The IUPAC name of N-(3,4-difluorophenyl)-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-trifluoroacetamide (CID 87507485) is N-(3,4-difluorophenyl)-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-trifluoroacetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-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-trifluoroacetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-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-trifluoroacetamide is CCc1ccc(N(C(=O)C(F)(F)F)c2ccc(F)c(F)c2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of N-(3,4-difluorophenyl)-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-trifluoroacetamide?
The InChIKey is DLYZZNJMVNVYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F7N7O2/c1-4-17-8-9-18(45(29(47)32(37,38)39)19-10-11-22(33)25(36)15-19)14-20(17)26-21-16-41-31(48)46(27-23(34)6-5-7-24(27)35)28(21)43-30(42-26)40-12-13-44(2)3/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,41,48)(H,40,42,43).
What are the key properties of N-(3,4-difluorophenyl)-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-trifluoroacetamide?
N-(3,4-difluorophenyl)-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-trifluoroacetamide has a molecular weight of 675.61 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-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-trifluoroacetamide is sourced from PubChem (CID 87507485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).