2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide

C46H35FN14O2 — CID 145245549

IUPAC2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide
SMILESCN(C)CC(=O)Nc1cncc(-c2cnc3c(c2)C(c2cc4c(-c5cc(O)cc(F)c5)cccc4[nH]2)=NN(c2ccc4[nH]c(-c5n[nH]c6ncc(-c7cn[nH]c7)cc56)cc4n2)C3)c1
InChIInChI=1S/C46H35FN14O2/c1-60(2)23-43(63)53-30-9-25(16-48-21-30)26-11-34-41(49-17-26)22-61(59-45(34)39-14-33-32(4-3-5-36(33)54-39)24-8-29(47)13-31(62)10-24)42-7-6-37-38(56-42)15-40(55-37)44-35-12-27(28-19-51-52-20-28)18-50-46(35)58-57-44/h3-21,54-55,62H,22-23H2,1-2H3,(H,51,52)(H,53,63)(H,50,57,58)
InChIKeyDMHSQZFMAAGDKW-UHFFFAOYSA-N
MW834.88 g/mol
LogP7.61
Rot. Bonds9

About 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide

2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide (PubChem CID 145245549) has the molecular formula C46H35FN14O2 and a molecular weight of 834.88 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide
PubChem CID145245549
Molecular FormulaC46H35FN14O2
Molecular Weight834.88 g/mol
Exact Mass834.31
IUPAC Name2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide
SMILESCN(C)CC(=O)Nc1cncc(-c2cnc3c(c2)C(c2cc4c(-c5cc(O)cc(F)c5)cccc4[nH]2)=NN(c2ccc4[nH]c(-c5n[nH]c6ncc(-c7cn[nH]c7)cc56)cc4n2)C3)c1
InChIInChI=1S/C46H35FN14O2/c1-60(2)23-43(63)53-30-9-25(16-48-21-30)26-11-34-41(49-17-26)22-61(59-45(34)39-14-33-32(4-3-5-36(33)54-39)24-8-29(47)13-31(62)10-24)42-7-6-37-38(56-42)15-40(55-37)44-35-12-27(28-19-51-52-20-28)18-50-46(35)58-57-44/h3-21,54-55,62H,22-23H2,1-2H3,(H,51,52)(H,53,63)(H,50,57,58)
InChIKeyDMHSQZFMAAGDKW-UHFFFAOYSA-N
XLogP7.61
TPSA208.67 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500834.88
LogP ≤ 57.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide with MolForge

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Related Compounds

PF-06263276
CID 135567296
[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone
CID 137634941
US20240092758, Example 145
CID 166552347
US20240092758, Example 137
CID 166552421
US20240092758, Example 11
CID 166552446
US20240092758, Example 146
CID 167277865
3-[4-amino-1-[[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 78320626
1-[2-[[4-Amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]piperidine-4-carboxamide
CID 90344788
3-[4-Amino-1-[[5-methyl-4-(2-pyrrolidin-1-ylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90344933
3-[4-amino-1-[[4-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90344958
3-[4-amino-1-[(1S)-1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90344987
3-[4-Amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345012

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide (CID 145245549) is 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide is CN(C)CC(=O)Nc1cncc(-c2cnc3c(c2)C(c2cc4c(-c5cc(O)cc(F)c5)cccc4[nH]2)=NN(c2ccc4[nH]c(-c5n[nH]c6ncc(-c7cn[nH]c7)cc56)cc4n2)C3)c1.
What is the InChIKey of 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide?
The InChIKey is DMHSQZFMAAGDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35FN14O2/c1-60(2)23-43(63)53-30-9-25(16-48-21-30)26-11-34-41(49-17-26)22-61(59-45(34)39-14-33-32(4-3-5-36(33)54-39)24-8-29(47)13-31(62)10-24)42-7-6-37-38(56-42)15-40(55-37)44-35-12-27(28-19-51-52-20-28)18-50-46(35)58-57-44/h3-21,54-55,62H,22-23H2,1-2H3,(H,51,52)(H,53,63)(H,50,57,58).
What are the key properties of 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide?
2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide has a molecular weight of 834.88 g/mol, XLogP of 7.61, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[5-[5-[4-(3-fluoro-5-hydroxyphenyl)-1H-indol-2-yl]-7-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-b]pyridin-5-yl]-8H-pyrido[2,3-d]pyridazin-3-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 145245549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).