bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid

C70H78I2N16O12S — CID 157092523

IUPACbis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1.II.O=S(=O)(O)O
InChIInChI=1S/2C35H38N8O4.I2.H2O4S/c2*1-21(2)33(45)40-16-14-24(15-17-40)29-18-27(30-31(36)37-20-38-43(29)30)23-10-12-25(13-11-23)39-32(44)28-19-41(22(3)4)35(47)42(34(28)46)26-8-6-5-7-9-26;1-2;1-5(2,3)4/h2*5-13,18-22,24H,14-17H2,1-4H3,(H,39,44)(H2,36,37,38);;(H2,1,2,3,4)
InChIKeyVUENTLMMJFBECI-UHFFFAOYSA-N
MW1621.37 g/mol
LogP10.09
Rot. Bonds14

About bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid

bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid (PubChem CID 157092523) has the molecular formula C70H78I2N16O12S and a molecular weight of 1621.37 g/mol. Its IUPAC name is bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid.

Molecular Properties

Compound Namebis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid
PubChem CID157092523
Molecular FormulaC70H78I2N16O12S
Molecular Weight1621.37 g/mol
Exact Mass1620.38
IUPAC Namebis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid
SMILESCC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1.II.O=S(=O)(O)O
InChIInChI=1S/2C35H38N8O4.I2.H2O4S/c2*1-21(2)33(45)40-16-14-24(15-17-40)29-18-27(30-31(36)37-20-38-43(29)30)23-10-12-25(13-11-23)39-32(44)28-19-41(22(3)4)35(47)42(34(28)46)26-8-6-5-7-9-26;1-2;1-5(2,3)4/h2*5-13,18-22,24H,14-17H2,1-4H3,(H,39,44)(H2,36,37,38);;(H2,1,2,3,4)
InChIKeyVUENTLMMJFBECI-UHFFFAOYSA-N
XLogP10.09
TPSA373.84 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001621.37
LogP ≤ 510.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US9981975, Example 21
CID 130447610
US9981975, Example 42
CID 130447635
US9981975, Example 46
CID 130447638
US9981975, Example 127
CID 130447642
US9981975, Example 47
CID 130447653
US9981975, Example 41
CID 130447657
US9981975, Example 22
CID 130447660
US9981975, Example 56
CID 130447663
US9981975, Example 58
CID 130447692
US9981975, Example 102
CID 130447698
US9981975, Example 45
CID 130447705
US9981975, Example 25
CID 130447707

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid?
The IUPAC name of bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid (CID 157092523) is bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid.
What is the SMILES notation for bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid?
The canonical SMILES for bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid is CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1.CC(C)C(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccccc5)c4=O)cc3)c3c(N)ncnn23)CC1.II.O=S(=O)(O)O.
What is the InChIKey of bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid?
The InChIKey is VUENTLMMJFBECI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H38N8O4.I2.H2O4S/c2*1-21(2)33(45)40-16-14-24(15-17-40)29-18-27(30-31(36)37-20-38-43(29)30)23-10-12-25(13-11-23)39-32(44)28-19-41(22(3)4)35(47)42(34(28)46)26-8-6-5-7-9-26;1-2;1-5(2,3)4/h2*5-13,18-22,24H,14-17H2,1-4H3,(H,39,44)(H2,36,37,38);;(H2,1,2,3,4).
What are the key properties of bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid?
bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid has a molecular weight of 1621.37 g/mol, XLogP of 10.09, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide);molecular iodine;sulfuric acid is sourced from PubChem (CID 157092523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).