3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

C58H57F4N15O4S — CID 87497065

IUPAC3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCCCNC(=O)c1ccc(C)c(-c2nc(NCCCN(CC)CC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C30H37F2N7O2.C28H20F2N8O2S/c1-5-14-33-28(40)20-13-12-19(4)21(17-20)25-22-18-35-30(41)39(26-23(31)10-8-11-24(26)32)27(22)37-29(36-25)34-15-9-16-38(6-2)7-3;1-15-5-6-16(26(40)37-28-33-11-12-41-28)13-18(15)23-17-7-8-22(39)38(24-19(29)3-2-4-20(24)30)25(17)36-27(35-23)34-14-21-31-9-10-32-21/h8,10-13,17H,5-7,9,14-16,18H2,1-4H3,(H,33,40)(H,35,41)(H,34,36,37);2-13H,14H2,1H3,(H,31,32)(H,33,37,40)(H,34,35,36)
InChIKeyKYXXXNVOCQRVSX-UHFFFAOYSA-N
MW1136.25 g/mol
LogP10.45
Rot. Bonds19

About 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide

3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 87497065) has the molecular formula C58H57F4N15O4S and a molecular weight of 1136.25 g/mol. Its IUPAC name is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
PubChem CID87497065
Molecular FormulaC58H57F4N15O4S
Molecular Weight1136.25 g/mol
Exact Mass1135.44
IUPAC Name3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
SMILESCCCNC(=O)c1ccc(C)c(-c2nc(NCCCN(CC)CC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C30H37F2N7O2.C28H20F2N8O2S/c1-5-14-33-28(40)20-13-12-19(4)21(17-20)25-22-18-35-30(41)39(26-23(31)10-8-11-24(26)32)27(22)37-29(36-25)34-15-9-16-38(6-2)7-3;1-15-5-6-16(26(40)37-28-33-11-12-41-28)13-18(15)23-17-7-8-22(39)38(24-19(29)3-2-4-20(24)30)25(17)36-27(35-23)34-14-21-31-9-10-32-21/h8,10-13,17H,5-7,9,14-16,18H2,1-4H3,(H,33,40)(H,35,41)(H,34,36,37);2-13H,14H2,1H3,(H,31,32)(H,33,37,40)(H,34,35,36)
InChIKeyKYXXXNVOCQRVSX-UHFFFAOYSA-N
XLogP10.45
TPSA232.97 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001136.25
LogP ≤ 510.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide (CID 87497065) is 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is CCCNC(=O)c1ccc(C)c(-c2nc(NCCCN(CC)CC)nc3c2CNC(=O)N3c2c(F)cccc2F)c1.Cc1ccc(C(=O)Nc2nccs2)cc1-c1nc(NCc2ncc[nH]2)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is KYXXXNVOCQRVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O2.C28H20F2N8O2S/c1-5-14-33-28(40)20-13-12-19(4)21(17-20)25-22-18-35-30(41)39(26-23(31)10-8-11-24(26)32)27(22)37-29(36-25)34-15-9-16-38(6-2)7-3;1-15-5-6-16(26(40)37-28-33-11-12-41-28)13-18(15)23-17-7-8-22(39)38(24-19(29)3-2-4-20(24)30)25(17)36-27(35-23)34-14-21-31-9-10-32-21/h8,10-13,17H,5-7,9,14-16,18H2,1-4H3,(H,33,40)(H,35,41)(H,34,36,37);2-13H,14H2,1H3,(H,31,32)(H,33,37,40)(H,34,35,36).
What are the key properties of 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide?
3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 1136.25 g/mol, XLogP of 10.45, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide;3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methyl-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87497065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).