7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide

C53H41N19O2 — CID 137387381

IUPAC7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide
SMILESCN(CCn1c(C(=O)Nc2ccnnc2)cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21)Cc1cc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)cc2nc(C(=O)Nc3ccnnc3)ccc12
InChIInChI=1S/C53H41N19O2/c1-71(18-19-72-46-25-32(3-2-31(46)24-47(72)53(74)65-40-11-17-57-59-29-40)50-54-14-12-48(67-50)62-37-4-7-42-34(21-37)26-60-69-42)30-36-20-33(23-45-41(36)6-9-44(66-45)52(73)64-39-10-16-56-58-28-39)51-55-15-13-49(68-51)63-38-5-8-43-35(22-38)27-61-70-43/h2-17,20-29H,18-19,30H2,1H3,(H,60,69)(H,61,70)(H,54,62,67)(H,55,63,68)(H,56,64,73)(H,57,65,74)
InChIKeyHLHZMRCHVNGUFB-UHFFFAOYSA-N
MW976.04 g/mol
LogP8.56
Rot. Bonds15

About 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide

7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide (PubChem CID 137387381) has the molecular formula C53H41N19O2 and a molecular weight of 976.04 g/mol. Its IUPAC name is 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide.

Molecular Properties

Compound Name7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide
PubChem CID137387381
Molecular FormulaC53H41N19O2
Molecular Weight976.04 g/mol
Exact Mass975.37
IUPAC Name7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide
SMILESCN(CCn1c(C(=O)Nc2ccnnc2)cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21)Cc1cc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)cc2nc(C(=O)Nc3ccnnc3)ccc12
InChIInChI=1S/C53H41N19O2/c1-71(18-19-72-46-25-32(3-2-31(46)24-47(72)53(74)65-40-11-17-57-59-29-40)50-54-14-12-48(67-50)62-37-4-7-42-34(21-37)26-60-69-42)30-36-20-33(23-45-41(36)6-9-44(66-45)52(73)64-39-10-16-56-58-28-39)51-55-15-13-49(68-51)63-38-5-8-43-35(22-38)27-61-70-43/h2-17,20-29H,18-19,30H2,1H3,(H,60,69)(H,61,70)(H,54,62,67)(H,55,63,68)(H,56,64,73)(H,57,65,74)
InChIKeyHLHZMRCHVNGUFB-UHFFFAOYSA-N
XLogP8.56
TPSA263.80 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500976.04
LogP ≤ 58.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide 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 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide?
The IUPAC name of 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide (CID 137387381) is 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide.
What is the SMILES notation for 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide?
The canonical SMILES for 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide is CN(CCn1c(C(=O)Nc2ccnnc2)cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc21)Cc1cc(-c2nccc(Nc3ccc4[nH]ncc4c3)n2)cc2nc(C(=O)Nc3ccnnc3)ccc12.
What is the InChIKey of 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide?
The InChIKey is HLHZMRCHVNGUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N19O2/c1-71(18-19-72-46-25-32(3-2-31(46)24-47(72)53(74)65-40-11-17-57-59-29-40)50-54-14-12-48(67-50)62-37-4-7-42-34(21-37)26-60-69-42)30-36-20-33(23-45-41(36)6-9-44(66-45)52(73)64-39-10-16-56-58-28-39)51-55-15-13-49(68-51)63-38-5-8-43-35(22-38)27-61-70-43/h2-17,20-29H,18-19,30H2,1H3,(H,60,69)(H,61,70)(H,54,62,67)(H,55,63,68)(H,56,64,73)(H,57,65,74).
What are the key properties of 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide?
7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide has a molecular weight of 976.04 g/mol, XLogP of 8.56, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-5-[[2-[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-2-(pyridazin-4-ylcarbamoyl)indol-1-yl]ethyl-methylamino]methyl]-N-pyridazin-4-ylquinoline-2-carboxamide is sourced from PubChem (CID 137387381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).