4-[2,4-diamino-8-(4-chlorophenyl)-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

C32H33ClFN13O2S — CID 172915063

IUPAC4-[2,4-diamino-8-(4-chlorophenyl)-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(c4ccc(Cl)cc4)C3)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C32H33ClFN13O2S/c1-47(2)32-45-30(44-31(46-32)39-22-11-9-21(34)10-12-22)37-15-16-38-50(48,49)23-13-5-19(6-14-23)24-17-25(18-3-7-20(33)8-4-18)41-28-26(40-24)27(35)42-29(36)43-28/h3-14,25,38H,15-17H2,1-2H3,(H5,35,36,41,42,43)(H2,37,39,44,45,46)
InChIKeyPNFGGJZIDPPNHV-UHFFFAOYSA-N
MW718.22 g/mol
LogP4.50
Rot. Bonds11

About 4-[2,4-diamino-8-(4-chlorophenyl)-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-(4-chlorophenyl)-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 172915063) has the molecular formula C32H33ClFN13O2S and a molecular weight of 718.22 g/mol. Its IUPAC name is 4-[2,4-diamino-8-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CID172915063
Molecular FormulaC32H33ClFN13O2S
Molecular Weight718.22 g/mol
Exact Mass717.23
IUPAC Name4-[2,4-diamino-8-(4-chlorophenyl)-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(c4ccc(Cl)cc4)C3)cc2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C32H33ClFN13O2S/c1-47(2)32-45-30(44-31(46-32)39-22-11-9-21(34)10-12-22)37-15-16-38-50(48,49)23-13-5-19(6-14-23)24-17-25(18-3-7-20(33)8-4-18)41-28-26(40-24)27(35)42-29(36)43-28/h3-14,25,38H,15-17H2,1-2H3,(H5,35,36,41,42,43)(H2,37,39,44,45,46)
InChIKeyPNFGGJZIDPPNHV-UHFFFAOYSA-N
XLogP4.50
TPSA214.35 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.22
LogP ≤ 54.50
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-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 172915063) is 4-[2,4-diamino-8-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(c4ccc(Cl)cc4)C3)cc2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-[2,4-diamino-8-(4-chlorophenyl)-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 PNFGGJZIDPPNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN13O2S/c1-47(2)32-45-30(44-31(46-32)39-22-11-9-21(34)10-12-22)37-15-16-38-50(48,49)23-13-5-19(6-14-23)24-17-25(18-3-7-20(33)8-4-18)41-28-26(40-24)27(35)42-29(36)43-28/h3-14,25,38H,15-17H2,1-2H3,(H5,35,36,41,42,43)(H2,37,39,44,45,46).
What are the key properties of 4-[2,4-diamino-8-(4-chlorophenyl)-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-(4-chlorophenyl)-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 718.22 g/mol, XLogP of 4.50, 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-(4-chlorophenyl)-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 172915063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).