2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C24H33N7O2 — CID 134446982

IUPAC2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3c(nc2=O)CCCC(C2CNCCO2)=C3)cc1
InChIInChI=1S/C24H33N7O2/c25-23(26)29-10-2-9-27-14-17-5-7-20(8-6-17)31-16-19-13-18(22-15-28-11-12-33-22)3-1-4-21(19)30-24(31)32/h5-8,13,16,22,27-28H,1-4,9-12,14-15H2,(H4,25,26,29)
InChIKeyWIBRKQNXHMJEOX-UHFFFAOYSA-N
MW451.58 g/mol
LogP0.69
Rot. Bonds8

About 2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 134446982) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID134446982
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3c(nc2=O)CCCC(C2CNCCO2)=C3)cc1
InChIInChI=1S/C24H33N7O2/c25-23(26)29-10-2-9-27-14-17-5-7-20(8-6-17)31-16-19-13-18(22-15-28-11-12-33-22)3-1-4-21(19)30-24(31)32/h5-8,13,16,22,27-28H,1-4,9-12,14-15H2,(H4,25,26,29)
InChIKeyWIBRKQNXHMJEOX-UHFFFAOYSA-N
XLogP0.69
TPSA132.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 70645648
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine
CID 158347472
2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 66581947
2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylsulfamoyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 66582032
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;4-tert-butyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 157325174
N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 159310924
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;N-[1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]azetidin-3-amine
CID 159754337
2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 134447042
3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-5-piperazin-1-ylbenzamide
CID 66581454
3-[[1-[4-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroethyl]amino]azetidine-1-carboximidamide
CID 53377572
2-[3-[[4-[6-[3-[(2-morpholin-4-yl-2-oxoethyl)amino]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 66581793
2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 134447055

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 134446982) is 2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(-n2cc3c(nc2=O)CCCC(C2CNCCO2)=C3)cc1.
What is the InChIKey of 2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is WIBRKQNXHMJEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c25-23(26)29-10-2-9-27-14-17-5-7-20(8-6-17)31-16-19-13-18(22-15-28-11-12-33-22)3-1-4-21(19)30-24(31)32/h5-8,13,16,22,27-28H,1-4,9-12,14-15H2,(H4,25,26,29).
What are the key properties of 2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 451.58 g/mol, XLogP of 0.69, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(6-morpholin-2-yl-2-oxo-8,9-dihydro-7H-cyclohepta[d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 134446982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).