4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide

C32H34FN13O2S — CID 172915094

IUPAC4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCN(C)c1nc(NCCNS(=O)(=O)c2ccc(C3=Nc4c(N)nc(N)nc4NC(c4ccccc4)C3)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C32H34FN13O2S/c1-46(2)32-44-30(43-31(45-32)38-22-12-10-21(33)11-13-22)36-16-17-37-49(47,48)23-14-8-20(9-15-23)24-18-25(19-6-4-3-5-7-19)40-28-26(39-24)27(34)41-29(35)42-28/h3-15,25,37H,16-18H2,1-2H3,(H5,34,35,40,41,42)(H2,36,38,43,44,45)
InChIKeySEHCLLKGADTFBI-UHFFFAOYSA-N
MW683.78 g/mol
LogP3.84
Rot. Bonds11

About 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide

4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 172915094) has the molecular formula C32H34FN13O2S and a molecular weight of 683.78 g/mol. Its IUPAC name is 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID172915094
Molecular FormulaC32H34FN13O2S
Molecular Weight683.78 g/mol
Exact Mass683.27
IUPAC Name4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCN(C)c1nc(NCCNS(=O)(=O)c2ccc(C3=Nc4c(N)nc(N)nc4NC(c4ccccc4)C3)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C32H34FN13O2S/c1-46(2)32-44-30(43-31(45-32)38-22-12-10-21(33)11-13-22)36-16-17-37-49(47,48)23-14-8-20(9-15-23)24-18-25(19-6-4-3-5-7-19)40-28-26(39-24)27(34)41-29(35)42-28/h3-15,25,37H,16-18H2,1-2H3,(H5,34,35,40,41,42)(H2,36,38,43,44,45)
InChIKeySEHCLLKGADTFBI-UHFFFAOYSA-N
XLogP3.84
TPSA214.35 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 53.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide (CID 172915094) is 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide is CN(C)c1nc(NCCNS(=O)(=O)c2ccc(C3=Nc4c(N)nc(N)nc4NC(c4ccccc4)C3)cc2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is SEHCLLKGADTFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN13O2S/c1-46(2)32-44-30(43-31(45-32)38-22-12-10-21(33)11-13-22)36-16-17-37-49(47,48)23-14-8-20(9-15-23)24-18-25(19-6-4-3-5-7-19)40-28-26(39-24)27(34)41-29(35)42-28/h3-15,25,37H,16-18H2,1-2H3,(H5,34,35,40,41,42)(H2,36,38,43,44,45).
What are the key properties of 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide?
4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 683.78 g/mol, XLogP of 3.84, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diamino-8-phenyl-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl)-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 172915094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).