N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide

C27H37N7O2S — CID 162668023

IUPACN-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2ncnc3sc4c(c23)CCN(CCCN2CCOCC2)C4)ccc1N(C)C
InChIInChI=1S/C27H37N7O2S/c1-4-24(35)31-21-16-19(6-7-22(21)32(2)3)30-26-25-20-8-11-34(10-5-9-33-12-14-36-15-13-33)17-23(20)37-27(25)29-18-28-26/h6-7,16,18H,4-5,8-15,17H2,1-3H3,(H,31,35)(H,28,29,30)
InChIKeyHQKWRGIIGRDZHG-UHFFFAOYSA-N
MW523.71 g/mol
LogP3.93
Rot. Bonds9

About N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide

N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide (PubChem CID 162668023) has the molecular formula C27H37N7O2S and a molecular weight of 523.71 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide
PubChem CID162668023
Molecular FormulaC27H37N7O2S
Molecular Weight523.71 g/mol
Exact Mass523.27
IUPAC NameN-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cc(Nc2ncnc3sc4c(c23)CCN(CCCN2CCOCC2)C4)ccc1N(C)C
InChIInChI=1S/C27H37N7O2S/c1-4-24(35)31-21-16-19(6-7-22(21)32(2)3)30-26-25-20-8-11-34(10-5-9-33-12-14-36-15-13-33)17-23(20)37-27(25)29-18-28-26/h6-7,16,18H,4-5,8-15,17H2,1-3H3,(H,31,35)(H,28,29,30)
InChIKeyHQKWRGIIGRDZHG-UHFFFAOYSA-N
XLogP3.93
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.71
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide 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 N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide?
The IUPAC name of N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide (CID 162668023) is N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide?
The canonical SMILES for N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide is CCC(=O)Nc1cc(Nc2ncnc3sc4c(c23)CCN(CCCN2CCOCC2)C4)ccc1N(C)C.
What is the InChIKey of N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide?
The InChIKey is HQKWRGIIGRDZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2S/c1-4-24(35)31-21-16-19(6-7-22(21)32(2)3)30-26-25-20-8-11-34(10-5-9-33-12-14-36-15-13-33)17-23(20)37-27(25)29-18-28-26/h6-7,16,18H,4-5,8-15,17H2,1-3H3,(H,31,35)(H,28,29,30).
What are the key properties of N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide?
N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide has a molecular weight of 523.71 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-[[11-(3-morpholin-4-ylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]propanamide is sourced from PubChem (CID 162668023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).