5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C52H38N4 — CID 67950555

IUPAC5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-n2c3ccc(-c4cc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5C7(C)C)cc(-c5ncccn5)c4)cc3c3cccc1c32
InChIInChI=1S/C52H38N4/c1-51(2)40-14-5-7-18-46(40)55-44-22-20-31(29-38(44)36-12-9-16-42(51)48(36)55)33-26-34(28-35(27-33)50-53-24-11-25-54-50)32-21-23-45-39(30-32)37-13-10-17-43-49(37)56(45)47-19-8-6-15-41(47)52(43,3)4/h5-30H,1-4H3
InChIKeyHVPIGJGCNVDEOZ-UHFFFAOYSA-N
MW718.90 g/mol
LogP12.95
Rot. Bonds3

About 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 67950555) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID67950555
Molecular FormulaC52H38N4
Molecular Weight718.90 g/mol
Exact Mass718.31
IUPAC Name5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-n2c3ccc(-c4cc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5C7(C)C)cc(-c5ncccn5)c4)cc3c3cccc1c32
InChIInChI=1S/C52H38N4/c1-51(2)40-14-5-7-18-46(40)55-44-22-20-31(29-38(44)36-12-9-16-42(51)48(36)55)33-26-34(28-35(27-33)50-53-24-11-25-54-50)32-21-23-45-39(30-32)37-13-10-17-43-49(37)56(45)47-19-8-6-15-41(47)52(43,3)4/h5-30H,1-4H3
InChIKeyHVPIGJGCNVDEOZ-UHFFFAOYSA-N
XLogP12.95
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene 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 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 67950555) is 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CC1(C)c2ccccc2-n2c3ccc(-c4cc(-c5ccc6c(c5)c5cccc7c5n6-c5ccccc5C7(C)C)cc(-c5ncccn5)c4)cc3c3cccc1c32.
What is the InChIKey of 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is HVPIGJGCNVDEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c1-51(2)40-14-5-7-18-46(40)55-44-22-20-31(29-38(44)36-12-9-16-42(51)48(36)55)33-26-34(28-35(27-33)50-53-24-11-25-54-50)32-21-23-45-39(30-32)37-13-10-17-43-49(37)56(45)47-19-8-6-15-41(47)52(43,3)4/h5-30H,1-4H3.
What are the key properties of 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 718.90 g/mol, XLogP of 12.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-5-pyrimidin-2-ylphenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 67950555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).