3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide

C53H52F4N14O5 — CID 159847646

IUPAC3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide
SMILESCc1ccc(C(=O)Nc2cccnc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.Cc1ccc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C29H28F2N8O2.C24H24F2N6O3/c1-17-9-10-18(27(40)35-19-6-5-11-32-15-19)14-20(17)24-21-16-34-29(41)39(25-22(30)7-4-8-23(25)31)26(21)37-28(36-24)33-12-13-38(2)3;1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3/h4-11,14-15H,12-13,16H2,1-3H3,(H,34,41)(H,35,40)(H,33,36,37);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30)
InChIKeyNPNBPXMJWHCCFG-UHFFFAOYSA-N
MW1041.08 g/mol
LogP8.48
Rot. Bonds15

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide (PubChem CID 159847646) has the molecular formula C53H52F4N14O5 and a molecular weight of 1041.08 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-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide
PubChem CID159847646
Molecular FormulaC53H52F4N14O5
Molecular Weight1041.08 g/mol
Exact Mass1040.42
IUPAC Name3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide
SMILESCc1ccc(C(=O)Nc2cccnc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.Cc1ccc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C29H28F2N8O2.C24H24F2N6O3/c1-17-9-10-18(27(40)35-19-6-5-11-32-15-19)14-20(17)24-21-16-34-29(41)39(25-22(30)7-4-8-23(25)31)26(21)37-28(36-24)33-12-13-38(2)3;1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3/h4-11,14-15H,12-13,16H2,1-3H3,(H,34,41)(H,35,40)(H,33,36,37);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30)
InChIKeyNPNBPXMJWHCCFG-UHFFFAOYSA-N
XLogP8.48
TPSA226.07 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.08
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid
CID 57387776
4-[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]carbamoyl]benzoic acid
CID 66836430
2-fluoro-N-(5-(hydroxymethyl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 91933895
3-[6-[[(2R)-5-phenylpentan-2-yl]carbamoylamino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid
CID 70813517
3-[6-(4-Phenylbutylcarbamoylamino)pyrido[2,3-b]pyrazin-3-yl]benzoic acid
CID 70813667
4-[[5-[2-(2-Amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]carbamoyl]-5-fluoro-2-methylbenzoic acid
CID 177821460
4-[[5-[2-(2-Amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]-2-pyridinyl]carbamoyl]-2-fluoro-5-methylbenzoic acid
CID 177821463
3-[8-(2,6-Difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-ethylbenzoic acid
CID 57530521
3-(8-(2,6-Difluorophenyl)-2-{[2-(dimethylamino)ethyl]amino}-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)-4-methylbenzoic acid
CID 57530538
3-[2-{[3-(Diethylamino)propyl]amino}-8-(2,6-difluorophenyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
CID 57530546
3-(Trifluoromethyl)-4-[8-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrido[2,3-b]pyrazin-3-yl]benzoic acid
CID 58645665
3-[8-(2,6-Difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-5-yl]-4-methylbenzoic acid
CID 58730601

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-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide?
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-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide (CID 159847646) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide.
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-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide?
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-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide is Cc1ccc(C(=O)Nc2cccnc2)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.Cc1ccc(C(=O)O)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-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide?
The InChIKey is NPNBPXMJWHCCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O2.C24H24F2N6O3/c1-17-9-10-18(27(40)35-19-6-5-11-32-15-19)14-20(17)24-21-16-34-29(41)39(25-22(30)7-4-8-23(25)31)26(21)37-28(36-24)33-12-13-38(2)3;1-13-7-8-14(22(33)34)11-15(13)19-16-12-28-24(35)32(20-17(25)5-4-6-18(20)26)21(16)30-23(29-19)27-9-10-31(2)3/h4-11,14-15H,12-13,16H2,1-3H3,(H,34,41)(H,35,40)(H,33,36,37);4-8,11H,9-10,12H2,1-3H3,(H,28,35)(H,33,34)(H,27,29,30).
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-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide?
3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide has a molecular weight of 1041.08 g/mol, XLogP of 8.48, 15 rotatable bonds, 6 hydrogen bond donors, and 13 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-methylbenzoic acid;3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 159847646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).