4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide

C36H51N9O4S — CID 158650740

IUPAC4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide
SMILESCC(C)(C)c1cc2cn(-c3ccc(C(=O)NCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)NC2CCNCC2)cc1
InChIInChI=1S/C21H27N7O2.C15H24N2O2S/c1-21(2,3)16-11-14-12-28(20(30)27-17(14)26-16)15-7-5-13(6-8-15)18(29)24-9-4-10-25-19(22)23;1-15(2,3)12-4-6-14(7-5-12)20(18,19)17-13-8-10-16-11-9-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,29)(H4,22,23,25)(H,26,27,30);4-7,13,16-17H,8-11H2,1-3H3
InChIKeyIBNDVCATNNMOAP-UHFFFAOYSA-N
MW705.93 g/mol
LogP3.42
Rot. Bonds9

About 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide

4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 158650740) has the molecular formula C36H51N9O4S and a molecular weight of 705.93 g/mol. Its IUPAC name is 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide
PubChem CID158650740
Molecular FormulaC36H51N9O4S
Molecular Weight705.93 g/mol
Exact Mass705.38
IUPAC Name4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide
SMILESCC(C)(C)c1cc2cn(-c3ccc(C(=O)NCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)NC2CCNCC2)cc1
InChIInChI=1S/C21H27N7O2.C15H24N2O2S/c1-21(2,3)16-11-14-12-28(20(30)27-17(14)26-16)15-7-5-13(6-8-15)18(29)24-9-4-10-25-19(22)23;1-15(2,3)12-4-6-14(7-5-12)20(18,19)17-13-8-10-16-11-9-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,29)(H4,22,23,25)(H,26,27,30);4-7,13,16-17H,8-11H2,1-3H3
InChIKeyIBNDVCATNNMOAP-UHFFFAOYSA-N
XLogP3.42
TPSA202.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide 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 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide (CID 158650740) is 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide is CC(C)(C)c1cc2cn(-c3ccc(C(=O)NCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(S(=O)(=O)NC2CCNCC2)cc1.
What is the InChIKey of 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is IBNDVCATNNMOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2.C15H24N2O2S/c1-21(2,3)16-11-14-12-28(20(30)27-17(14)26-16)15-7-5-13(6-8-15)18(29)24-9-4-10-25-19(22)23;1-15(2,3)12-4-6-14(7-5-12)20(18,19)17-13-8-10-16-11-9-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,24,29)(H4,22,23,25)(H,26,27,30);4-7,13,16-17H,8-11H2,1-3H3.
What are the key properties of 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide?
4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 705.93 g/mol, XLogP of 3.42, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]benzamide;4-tert-butyl-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 158650740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).