3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

C34H42F5N7O4 — CID 68585165

IUPAC3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCCC(C)Nc1nc(-c2cc(C(=O)NC(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41F2N7O2.C2HF3O2/c1-7-40(8-2)16-10-11-21(6)37-31-38-27(23-17-22(15-14-20(23)5)30(42)36-19(3)4)24-18-35-32(43)41(29(24)39-31)28-25(33)12-9-13-26(28)34;3-2(4,5)1(6)7/h9,12-15,17,19,21H,7-8,10-11,16,18H2,1-6H3,(H,35,43)(H,36,42)(H,37,38,39);(H,6,7)
InChIKeyPBMDJFXVEBDFGA-UHFFFAOYSA-N
MW707.75 g/mol
LogP6.79
Rot. Bonds12

About 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid

3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68585165) has the molecular formula C34H42F5N7O4 and a molecular weight of 707.75 g/mol. Its IUPAC name is 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID68585165
Molecular FormulaC34H42F5N7O4
Molecular Weight707.75 g/mol
Exact Mass707.32
IUPAC Name3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCCN(CC)CCCC(C)Nc1nc(-c2cc(C(=O)NC(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41F2N7O2.C2HF3O2/c1-7-40(8-2)16-10-11-21(6)37-31-38-27(23-17-22(15-14-20(23)5)30(42)36-19(3)4)24-18-35-32(43)41(29(24)39-31)28-25(33)12-9-13-26(28)34;3-2(4,5)1(6)7/h9,12-15,17,19,21H,7-8,10-11,16,18H2,1-6H3,(H,35,43)(H,36,42)(H,37,38,39);(H,6,7)
InChIKeyPBMDJFXVEBDFGA-UHFFFAOYSA-N
XLogP6.79
TPSA139.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.75
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[2-[3-(dibutylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 24785471
3-[8-(2,6-difluorophenyl)-2-(2-methoxyethylamino)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59208130
3-[2-(4-benzhydrylpiperazin-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 68585880
3-[8-(2,6-difluorophenyl)-2-[3-[3-(dimethylamino)propyl-methylamino]propyl-methylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59208145
3-[8-(2,6-difluorophenyl)-7-oxo-2-[3-(propan-2-ylamino)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide
CID 59208097
3-[8-(2,6-difluorophenyl)-2-(4-methylpiperazin-1-yl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
CID 59207986
3-[8-(2,6-difluorophenyl)-2-[[(2R)-2-hydroxypropyl]amino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 87508037
3-[8-(2,6-difluorophenyl)-7-oxo-2-[2-(propan-2-ylamino)ethylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N,N,4-trimethylbenzamide
CID 59208005
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)-4-methylbenzamide;ethane
CID 143302506
4-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-3-methylbenzamide;2,2,2-trifluoroacetic acid
CID 87544479
N-[3-[8-(2,6-difluorophenyl)-2-[3-(N-methylanilino)propylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylphenyl]-2,2,2-trifluoro-N-propan-2-ylacetamide
CID 87544351
N-(3,5-difluorophenyl)-3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide
CID 59207994

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid (CID 68585165) is 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is CCN(CC)CCCC(C)Nc1nc(-c2cc(C(=O)NC(C)C)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is PBMDJFXVEBDFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N7O2.C2HF3O2/c1-7-40(8-2)16-10-11-21(6)37-31-38-27(23-17-22(15-14-20(23)5)30(42)36-19(3)4)24-18-35-32(43)41(29(24)39-31)28-25(33)12-9-13-26(28)34;3-2(4,5)1(6)7/h9,12-15,17,19,21H,7-8,10-11,16,18H2,1-6H3,(H,35,43)(H,36,42)(H,37,38,39);(H,6,7).
What are the key properties of 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid?
3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 707.75 g/mol, XLogP of 6.79, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(diethylamino)pentan-2-ylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68585165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).