3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide

C26H24F2N8O2S — CID 59208081

IUPAC3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCN(C)CCNc1nc(-c2cccc(C(=O)Nc3nccs3)c2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C26H24F2N8O2S/c1-35(2)11-9-29-24-32-20(15-5-3-6-16(13-15)23(37)34-25-30-10-12-39-25)17-14-31-26(38)36(22(17)33-24)21-18(27)7-4-8-19(21)28/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,31,38)(H,29,32,33)(H,30,34,37)
InChIKeyQZQDAAWDFAFMRP-UHFFFAOYSA-N
MW550.60 g/mol
LogP4.47
Rot. Bonds8

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 59208081) has the molecular formula C26H24F2N8O2S and a molecular weight of 550.60 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID59208081
Molecular FormulaC26H24F2N8O2S
Molecular Weight550.60 g/mol
Exact Mass550.17
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCN(C)CCNc1nc(-c2cccc(C(=O)Nc3nccs3)c2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
InChIInChI=1S/C26H24F2N8O2S/c1-35(2)11-9-29-24-32-20(15-5-3-6-16(13-15)23(37)34-25-30-10-12-39-25)17-14-31-26(38)36(22(17)33-24)21-18(27)7-4-8-19(21)28/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,31,38)(H,29,32,33)(H,30,34,37)
InChIKeyQZQDAAWDFAFMRP-UHFFFAOYSA-N
XLogP4.47
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 59208081) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide is CN(C)CCNc1nc(-c2cccc(C(=O)Nc3nccs3)c2)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is QZQDAAWDFAFMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O2S/c1-35(2)11-9-29-24-32-20(15-5-3-6-16(13-15)23(37)34-25-30-10-12-39-25)17-14-31-26(38)36(22(17)33-24)21-18(27)7-4-8-19(21)28/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,31,38)(H,29,32,33)(H,30,34,37).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide?
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 550.60 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59208081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).