N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide

C47H32N8O4S — CID 20738911

IUPACN-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide
SMILESCC#CC#CC#CC#CC#CC#CC(=O)Nc1cccc(-c2nc(=O)n3c(c2C#N)C(C#N)=C(c2ccccc2)/C3=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c1
InChIInChI=1S/C47H32N8O4S/c1-5-7-8-9-10-11-12-13-14-15-19-25-42(56)51-37-24-20-23-36(31-37)44-40(33-49)45-39(32-48)43(35-21-17-16-18-22-35)46(55(45)47(57)53-44)52-41-27-26-38(30-34(41)3)54(6-2)29-28-50-60(4,58)59/h16-18,20-24,26-27,30-31,50H,6,28-29H2,1-4H3,(H,51,56)/b52-46-
InChIKeyMATKKXXSRSPCBK-ZPCKONPPSA-N
MW804.89 g/mol
LogP4.47
Rot. Bonds10

About N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide

N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide (PubChem CID 20738911) has the molecular formula C47H32N8O4S and a molecular weight of 804.89 g/mol. Its IUPAC name is N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide.

Molecular Properties

Compound NameN-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide
PubChem CID20738911
Molecular FormulaC47H32N8O4S
Molecular Weight804.89 g/mol
Exact Mass804.23
IUPAC NameN-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide
SMILESCC#CC#CC#CC#CC#CC#CC(=O)Nc1cccc(-c2nc(=O)n3c(c2C#N)C(C#N)=C(c2ccccc2)/C3=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c1
InChIInChI=1S/C47H32N8O4S/c1-5-7-8-9-10-11-12-13-14-15-19-25-42(56)51-37-24-20-23-36(31-37)44-40(33-49)45-39(32-48)43(35-21-17-16-18-22-35)46(55(45)47(57)53-44)52-41-27-26-38(30-34(41)3)54(6-2)29-28-50-60(4,58)59/h16-18,20-24,26-27,30-31,50H,6,28-29H2,1-4H3,(H,51,56)/b52-46-
InChIKeyMATKKXXSRSPCBK-ZPCKONPPSA-N
XLogP4.47
TPSA173.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.89
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide 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-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide?
The IUPAC name of N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide (CID 20738911) is N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide.
What is the SMILES notation for N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide?
The canonical SMILES for N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide is CC#CC#CC#CC#CC#CC#CC(=O)Nc1cccc(-c2nc(=O)n3c(c2C#N)C(C#N)=C(c2ccccc2)/C3=N/c2ccc(N(CC)CCNS(C)(=O)=O)cc2C)c1.
What is the InChIKey of N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide?
The InChIKey is MATKKXXSRSPCBK-ZPCKONPPSA-N. The full InChI is InChI=1S/C47H32N8O4S/c1-5-7-8-9-10-11-12-13-14-15-19-25-42(56)51-37-24-20-23-36(31-37)44-40(33-49)45-39(32-48)43(35-21-17-16-18-22-35)46(55(45)47(57)53-44)52-41-27-26-38(30-34(41)3)54(6-2)29-28-50-60(4,58)59/h16-18,20-24,26-27,30-31,50H,6,28-29H2,1-4H3,(H,51,56)/b52-46-.
What are the key properties of N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide?
N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide has a molecular weight of 804.89 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4,5-dicyano-7-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-1-oxo-6-phenylpyrrolo[1,2-c]pyrimidin-3-yl]phenyl]tetradeca-2,4,6,8,10,12-hexaynamide is sourced from PubChem (CID 20738911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).