4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide

C41H44N8O4 — CID 118623313

IUPAC4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)/C=C/CN(C)C4CC4)C3)c3c(Oc4ccc(C(=O)Nc5cc(C6CC6)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C41H44N8O4/c1-47(32-11-12-32)22-3-4-37(50)48-23-19-31(26-48)44-39-38-35(18-21-43-40(38)49(46-39)25-27-5-13-33(52-2)14-6-27)53-34-15-9-29(10-16-34)41(51)45-36-24-30(17-20-42-36)28-7-8-28/h3-6,9-10,13-18,20-21,24,28,31-32H,7-8,11-12,19,22-23,25-26H2,1-2H3,(H,44,46)(H,42,45,51)/b4-3+/t31-/m1/s1
InChIKeyHOWZFYFNPMIFNO-DSIOMMIKSA-N
MW712.86 g/mol
LogP6.47
Rot. Bonds14

About 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide

4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide (PubChem CID 118623313) has the molecular formula C41H44N8O4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide
PubChem CID118623313
Molecular FormulaC41H44N8O4
Molecular Weight712.86 g/mol
Exact Mass712.35
IUPAC Name4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide
SMILESCOc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)/C=C/CN(C)C4CC4)C3)c3c(Oc4ccc(C(=O)Nc5cc(C6CC6)ccn5)cc4)ccnc32)cc1
InChIInChI=1S/C41H44N8O4/c1-47(32-11-12-32)22-3-4-37(50)48-23-19-31(26-48)44-39-38-35(18-21-43-40(38)49(46-39)25-27-5-13-33(52-2)14-6-27)53-34-15-9-29(10-16-34)41(51)45-36-24-30(17-20-42-36)28-7-8-28/h3-6,9-10,13-18,20-21,24,28,31-32H,7-8,11-12,19,22-23,25-26H2,1-2H3,(H,44,46)(H,42,45,51)/b4-3+/t31-/m1/s1
InChIKeyHOWZFYFNPMIFNO-DSIOMMIKSA-N
XLogP6.47
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide (CID 118623313) is 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)/C=C/CN(C)C4CC4)C3)c3c(Oc4ccc(C(=O)Nc5cc(C6CC6)ccn5)cc4)ccnc32)cc1.
What is the InChIKey of 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide?
The InChIKey is HOWZFYFNPMIFNO-DSIOMMIKSA-N. The full InChI is InChI=1S/C41H44N8O4/c1-47(32-11-12-32)22-3-4-37(50)48-23-19-31(26-48)44-39-38-35(18-21-43-40(38)49(46-39)25-27-5-13-33(52-2)14-6-27)53-34-15-9-29(10-16-34)41(51)45-36-24-30(17-20-42-36)28-7-8-28/h3-6,9-10,13-18,20-21,24,28,31-32H,7-8,11-12,19,22-23,25-26H2,1-2H3,(H,44,46)(H,42,45,51)/b4-3+/t31-/m1/s1.
What are the key properties of 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide?
4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide has a molecular weight of 712.86 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(4-cyclopropyl-2-pyridinyl)benzamide is sourced from PubChem (CID 118623313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).