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

C27H26F2N8O2S — CID 59208021

IUPAC3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C27H26F2N8O2S/c1-15-7-8-16(24(38)35-26-31-10-12-40-26)13-17(15)21-18-14-32-27(39)37(22-19(28)5-4-6-20(22)29)23(18)34-25(33-21)30-9-11-36(2)3/h4-8,10,12-13H,9,11,14H2,1-3H3,(H,32,39)(H,30,33,34)(H,31,35,38)
InChIKeyKYYQFTUCFAPAFY-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.77
Rot. Bonds8

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 59208021) has the molecular formula C27H26F2N8O2S and a molecular weight of 564.62 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]-4-methyl-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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
PubChem CID59208021
Molecular FormulaC27H26F2N8O2S
Molecular Weight564.62 g/mol
Exact Mass564.19
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C27H26F2N8O2S/c1-15-7-8-16(24(38)35-26-31-10-12-40-26)13-17(15)21-18-14-32-27(39)37(22-19(28)5-4-6-20(22)29)23(18)34-25(33-21)30-9-11-36(2)3/h4-8,10,12-13H,9,11,14H2,1-3H3,(H,32,39)(H,30,33,34)(H,31,35,38)
InChIKeyKYYQFTUCFAPAFY-UHFFFAOYSA-N
XLogP4.77
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.77
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]-4-methyl-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]-4-methyl-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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 59208021) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-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]-4-methyl-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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.
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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is KYYQFTUCFAPAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O2S/c1-15-7-8-16(24(38)35-26-31-10-12-40-26)13-17(15)21-18-14-32-27(39)37(22-19(28)5-4-6-20(22)29)23(18)34-25(33-21)30-9-11-36(2)3/h4-8,10,12-13H,9,11,14H2,1-3H3,(H,32,39)(H,30,33,34)(H,31,35,38).
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]-4-methyl-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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 564.62 g/mol, XLogP of 4.77, 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]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59208021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).