ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide

C50H61N13O3 — CID 143939219

IUPACethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESCCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1C
InChIInChI=1S/C26H32N6O2.C24H29N7O/c1-5-34-25(33)22-7-6-8-23(19(22)3)29-24-18(2)17-27-26(30-24)28-20-9-11-21(12-10-20)32-15-13-31(4)14-16-32;1-16-15-26-24(29-23(16)28-21-6-4-5-20(17(21)2)22(25)32)27-18-7-9-19(10-8-18)31-13-11-30(3)12-14-31/h6-12,17H,5,13-16H2,1-4H3,(H2,27,28,29,30);4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyNSQSSEFTNPYJBE-UHFFFAOYSA-N
MW892.13 g/mol
LogP7.94
Rot. Bonds13

About ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide

ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 143939219) has the molecular formula C50H61N13O3 and a molecular weight of 892.13 g/mol. Its IUPAC name is ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Nameethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
PubChem CID143939219
Molecular FormulaC50H61N13O3
Molecular Weight892.13 g/mol
Exact Mass891.50
IUPAC Nameethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESCCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1C
InChIInChI=1S/C26H32N6O2.C24H29N7O/c1-5-34-25(33)22-7-6-8-23(19(22)3)29-24-18(2)17-27-26(30-24)28-20-9-11-21(12-10-20)32-15-13-31(4)14-16-32;1-16-15-26-24(29-23(16)28-21-6-4-5-20(17(21)2)22(25)32)27-18-7-9-19(10-8-18)31-13-11-30(3)12-14-31/h6-12,17H,5,13-16H2,1-4H3,(H2,27,28,29,30);4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyNSQSSEFTNPYJBE-UHFFFAOYSA-N
XLogP7.94
TPSA182.03 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.13
LogP ≤ 57.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide (CID 143939219) is ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide is CCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1C.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is NSQSSEFTNPYJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2.C24H29N7O/c1-5-34-25(33)22-7-6-8-23(19(22)3)29-24-18(2)17-27-26(30-24)28-20-9-11-21(12-10-20)32-15-13-31(4)14-16-32;1-16-15-26-24(29-23(16)28-21-6-4-5-20(17(21)2)22(25)32)27-18-7-9-19(10-8-18)31-13-11-30(3)12-14-31/h6-12,17H,5,13-16H2,1-4H3,(H2,27,28,29,30);4-10,15H,11-14H2,1-3H3,(H2,25,32)(H2,26,27,28,29).
What are the key properties of ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 892.13 g/mol, XLogP of 7.94, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate;2-methyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 143939219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).