3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

C55H52N16O4 — CID 146603603

IUPAC3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCC(n7nc(-c8nc9c(C(=O)N%10CCCC%10)cccc9[nH]8)c8cc(-c9cncc(NC(=O)C(C)C)c9)cnc87)C6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C55H52N16O4/c1-29(2)17-44(72)60-35-18-31(22-56-26-35)33-20-40-47(66-67-49(40)58-24-33)50-62-42-11-8-10-39(46(42)64-50)55(75)70-16-13-37(28-70)71-52-41(21-34(25-59-52)32-19-36(27-57-23-32)61-53(73)30(3)4)48(68-71)51-63-43-12-7-9-38(45(43)65-51)54(74)69-14-5-6-15-69/h7-12,18-27,29-30,37H,5-6,13-17,28H2,1-4H3,(H,60,72)(H,61,73)(H,62,64)(H,63,65)(H,58,66,67)
InChIKeyLDRJBPXXGNSAPL-UHFFFAOYSA-N
MW1001.13 g/mol
LogP8.82
Rot. Bonds12

About 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 146603603) has the molecular formula C55H52N16O4 and a molecular weight of 1001.13 g/mol. Its IUPAC name is 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
PubChem CID146603603
Molecular FormulaC55H52N16O4
Molecular Weight1001.13 g/mol
Exact Mass1000.44
IUPAC Name3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
SMILESCC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCC(n7nc(-c8nc9c(C(=O)N%10CCCC%10)cccc9[nH]8)c8cc(-c9cncc(NC(=O)C(C)C)c9)cnc87)C6)cccc5[nH]4)c3c2)c1
InChIInChI=1S/C55H52N16O4/c1-29(2)17-44(72)60-35-18-31(22-56-26-35)33-20-40-47(66-67-49(40)58-24-33)50-62-42-11-8-10-39(46(42)64-50)55(75)70-16-13-37(28-70)71-52-41(21-34(25-59-52)32-19-36(27-57-23-32)61-53(73)30(3)4)48(68-71)51-63-43-12-7-9-38(45(43)65-51)54(74)69-14-5-6-15-69/h7-12,18-27,29-30,37H,5-6,13-17,28H2,1-4H3,(H,60,72)(H,61,73)(H,62,64)(H,63,65)(H,58,66,67)
InChIKeyLDRJBPXXGNSAPL-UHFFFAOYSA-N
XLogP8.82
TPSA254.24 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.13
LogP ≤ 58.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The IUPAC name of 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 146603603) is 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.
What is the SMILES notation for 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The canonical SMILES for 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CC(C)CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5c(C(=O)N6CCC(n7nc(-c8nc9c(C(=O)N%10CCCC%10)cccc9[nH]8)c8cc(-c9cncc(NC(=O)C(C)C)c9)cnc87)C6)cccc5[nH]4)c3c2)c1.
What is the InChIKey of 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
The InChIKey is LDRJBPXXGNSAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H52N16O4/c1-29(2)17-44(72)60-35-18-31(22-56-26-35)33-20-40-47(66-67-49(40)58-24-33)50-62-42-11-8-10-39(46(42)64-50)55(75)70-16-13-37(28-70)71-52-41(21-34(25-59-52)32-19-36(27-57-23-32)61-53(73)30(3)4)48(68-71)51-63-43-12-7-9-38(45(43)65-51)54(74)69-14-5-6-15-69/h7-12,18-27,29-30,37H,5-6,13-17,28H2,1-4H3,(H,60,72)(H,61,73)(H,62,64)(H,63,65)(H,58,66,67).
What are the key properties of 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?
3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 1001.13 g/mol, XLogP of 8.82, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-[3-[4-[3-[5-[5-(2-methylpropanoylamino)-3-pyridinyl]-3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]pyrazolo[5,4-b]pyridin-1-yl]pyrrolidine-1-carbonyl]-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 146603603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).