2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide

C45H38N16O4 — CID 137156203

IUPAC2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(-c2cnc3n[nH]c(-c4nc5c([nH]4)C(CC(C)C(=O)Nc4cncc(-c6cnc7n[nH]c(-c8nc9c(C(N)=O)cccc9[nH]8)c7c6)c4)CC=C5C(N)=O)c3c2)cn1
InChIInChI=1S/C45H38N16O4/c1-3-33(62)54-32-10-8-22(16-49-32)24-13-29-38(59-61-41(29)50-17-24)44-55-34-21(7-9-28(40(47)64)36(34)57-44)11-20(2)45(65)52-26-12-23(15-48-19-26)25-14-30-37(58-60-42(30)51-18-25)43-53-31-6-4-5-27(39(46)63)35(31)56-43/h4-6,8-10,12-21H,3,7,11H2,1-2H3,(H2,46,63)(H2,47,64)(H,52,65)(H,53,56)(H,55,57)(H,49,54,62)(H,50,59,61)(H,51,58,60)
InChIKeyPYUASNZHUIJKCN-UHFFFAOYSA-N
MW866.91 g/mol
LogP5.75
Rot. Bonds12

About 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide

2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide (PubChem CID 137156203) has the molecular formula C45H38N16O4 and a molecular weight of 866.91 g/mol. Its IUPAC name is 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide
PubChem CID137156203
Molecular FormulaC45H38N16O4
Molecular Weight866.91 g/mol
Exact Mass866.33
IUPAC Name2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide
SMILESCCC(=O)Nc1ccc(-c2cnc3n[nH]c(-c4nc5c([nH]4)C(CC(C)C(=O)Nc4cncc(-c6cnc7n[nH]c(-c8nc9c(C(N)=O)cccc9[nH]8)c7c6)c4)CC=C5C(N)=O)c3c2)cn1
InChIInChI=1S/C45H38N16O4/c1-3-33(62)54-32-10-8-22(16-49-32)24-13-29-38(59-61-41(29)50-17-24)44-55-34-21(7-9-28(40(47)64)36(34)57-44)11-20(2)45(65)52-26-12-23(15-48-19-26)25-14-30-37(58-60-42(30)51-18-25)43-53-31-6-4-5-27(39(46)63)35(31)56-43/h4-6,8-10,12-21H,3,7,11H2,1-2H3,(H2,46,63)(H2,47,64)(H,52,65)(H,53,56)(H,55,57)(H,49,54,62)(H,50,59,61)(H,51,58,60)
InChIKeyPYUASNZHUIJKCN-UHFFFAOYSA-N
XLogP5.75
TPSA310.66 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500866.91
LogP ≤ 55.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

CID 155599193
CID 155599193
TRK degrader CG416
CID 146410659
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxamide
CID 146646636
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599189
N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599192
4-methyl-N-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455406
N-cyclopropyl-2-(5-isoquinolin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzimidazole-4-carboxamide
CID 135497783
N-isopropyl-2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazole-4-carboxamide
CID 135497869
N,N-diethyl-2-(5-(isoquinolin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzo[d]imidazole-4-carboxamide
CID 135497870
PROTAC CDK2/9 Degrader-1
CID 145925673
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 155599165
2,6-dimethyl-N-[3-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]pyridine-3-carboxamide
CID 155548345

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide (CID 137156203) is 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide is CCC(=O)Nc1ccc(-c2cnc3n[nH]c(-c4nc5c([nH]4)C(CC(C)C(=O)Nc4cncc(-c6cnc7n[nH]c(-c8nc9c(C(N)=O)cccc9[nH]8)c7c6)c4)CC=C5C(N)=O)c3c2)cn1.
What is the InChIKey of 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide?
The InChIKey is PYUASNZHUIJKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N16O4/c1-3-33(62)54-32-10-8-22(16-49-32)24-13-29-38(59-61-41(29)50-17-24)44-55-34-21(7-9-28(40(47)64)36(34)57-44)11-20(2)45(65)52-26-12-23(15-48-19-26)25-14-30-37(58-60-42(30)51-18-25)43-53-31-6-4-5-27(39(46)63)35(31)56-43/h4-6,8-10,12-21H,3,7,11H2,1-2H3,(H2,46,63)(H2,47,64)(H,52,65)(H,53,56)(H,55,57)(H,49,54,62)(H,50,59,61)(H,51,58,60).
What are the key properties of 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide?
2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide has a molecular weight of 866.91 g/mol, XLogP of 5.75, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[[3-[7-carbamoyl-2-[5-[6-(propanoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4,5-dihydro-3H-benzimidazol-4-yl]-2-methylpropanoyl]amino]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 137156203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).