N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

C62H60N16O7 — CID 158993280

IUPACN-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESCCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6[nH]5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6[nH]5)cc4)c23)C1
InChIInChI=1S/C35H34N8O4.C27H26N8O3/c1-3-30(44)42-19-17-24(21-42)37-32-31-29(16-18-36-33(31)43(41-32)20-22-8-12-25(46-2)13-9-22)47-26-14-10-23(11-15-26)34(45)40-35-38-27-6-4-5-7-28(27)39-35;1-2-22(36)35-14-12-17(15-35)29-25-23-21(11-13-28-24(23)33-34-25)38-18-9-7-16(8-10-18)26(37)32-27-30-19-5-3-4-6-20(19)31-27/h4-16,18,24H,3,17,19-21H2,1-2H3,(H,37,41)(H2,38,39,40,45);3-11,13,17H,2,12,14-15H2,1H3,(H2,28,29,33,34)(H2,30,31,32,37)/t24-;17-/m11/s1
InChIKeyJQKUZCDCGCFKMS-PYOLAJMRSA-N
MW1141.27 g/mol
LogP10.13
Rot. Bonds17

About N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide

N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 158993280) has the molecular formula C62H60N16O7 and a molecular weight of 1141.27 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
PubChem CID158993280
Molecular FormulaC62H60N16O7
Molecular Weight1141.27 g/mol
Exact Mass1140.48
IUPAC NameN-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESCCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6[nH]5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6[nH]5)cc4)c23)C1
InChIInChI=1S/C35H34N8O4.C27H26N8O3/c1-3-30(44)42-19-17-24(21-42)37-32-31-29(16-18-36-33(31)43(41-32)20-22-8-12-25(46-2)13-9-22)47-26-14-10-23(11-15-26)34(45)40-35-38-27-6-4-5-7-28(27)39-35;1-2-22(36)35-14-12-17(15-35)29-25-23-21(11-13-28-24(23)33-34-25)38-18-9-7-16(8-10-18)26(37)32-27-30-19-5-3-4-6-20(19)31-27/h4-16,18,24H,3,17,19-21H2,1-2H3,(H,37,41)(H2,38,39,40,45);3-11,13,17H,2,12,14-15H2,1H3,(H2,28,29,33,34)(H2,30,31,32,37)/t24-;17-/m11/s1
InChIKeyJQKUZCDCGCFKMS-PYOLAJMRSA-N
XLogP10.13
TPSA280.21 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.27
LogP ≤ 510.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The IUPAC name of N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 158993280) is N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.
What is the SMILES notation for N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The canonical SMILES for N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is CCC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6[nH]5)cc4)c23)C1.CCC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6[nH]5)cc4)c23)C1.
What is the InChIKey of N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The InChIKey is JQKUZCDCGCFKMS-PYOLAJMRSA-N. The full InChI is InChI=1S/C35H34N8O4.C27H26N8O3/c1-3-30(44)42-19-17-24(21-42)37-32-31-29(16-18-36-33(31)43(41-32)20-22-8-12-25(46-2)13-9-22)47-26-14-10-23(11-15-26)34(45)40-35-38-27-6-4-5-7-28(27)39-35;1-2-22(36)35-14-12-17(15-35)29-25-23-21(11-13-28-24(23)33-34-25)38-18-9-7-16(8-10-18)26(37)32-27-30-19-5-3-4-6-20(19)31-27/h4-16,18,24H,3,17,19-21H2,1-2H3,(H,37,41)(H2,38,39,40,45);3-11,13,17H,2,12,14-15H2,1H3,(H2,28,29,33,34)(H2,30,31,32,37)/t24-;17-/m11/s1.
What are the key properties of N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 1141.27 g/mol, XLogP of 10.13, 17 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;N-(1H-benzimidazol-2-yl)-4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 158993280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).