4-[3-[[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-propyl-2-pyridinyl)benzamide

C41H46N8O4 — CID 118623234

IUPAC4-[3-[[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-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(Oc3ccnc4c3c(NC3CCN(C(=O)/C=C/CN(C)C5CC5)C3)nn4Cc3ccc(OC)cc3)cc2)c1
InChIInChI=1S/C41H46N8O4/c1-4-6-28-18-21-42-36(25-28)45-41(51)30-10-16-34(17-11-30)53-35-19-22-43-40-38(35)39(46-49(40)26-29-8-14-33(52-3)15-9-29)44-31-20-24-48(27-31)37(50)7-5-23-47(2)32-12-13-32/h5,7-11,14-19,21-22,25,31-32H,4,6,12-13,20,23-24,26-27H2,1-3H3,(H,44,46)(H,42,45,51)/b7-5+
InChIKeyCZWRCGNNSSFPSC-FNORWQNLSA-N
MW714.87 g/mol
LogP6.54
Rot. Bonds15

About 4-[3-[[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-propyl-2-pyridinyl)benzamide

4-[3-[[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-propyl-2-pyridinyl)benzamide (PubChem CID 118623234) has the molecular formula C41H46N8O4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 4-[3-[[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-propyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[3-[[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-propyl-2-pyridinyl)benzamide
PubChem CID118623234
Molecular FormulaC41H46N8O4
Molecular Weight714.87 g/mol
Exact Mass714.36
IUPAC Name4-[3-[[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-propyl-2-pyridinyl)benzamide
SMILESCCCc1ccnc(NC(=O)c2ccc(Oc3ccnc4c3c(NC3CCN(C(=O)/C=C/CN(C)C5CC5)C3)nn4Cc3ccc(OC)cc3)cc2)c1
InChIInChI=1S/C41H46N8O4/c1-4-6-28-18-21-42-36(25-28)45-41(51)30-10-16-34(17-11-30)53-35-19-22-43-40-38(35)39(46-49(40)26-29-8-14-33(52-3)15-9-29)44-31-20-24-48(27-31)37(50)7-5-23-47(2)32-12-13-32/h5,7-11,14-19,21-22,25,31-32H,4,6,12-13,20,23-24,26-27H2,1-3H3,(H,44,46)(H,42,45,51)/b7-5+
InChIKeyCZWRCGNNSSFPSC-FNORWQNLSA-N
XLogP6.54
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[3-[[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-propyl-2-pyridinyl)benzamide with MolForge

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Related Compounds

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
2-[3-[[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-5-phenoxybenzonitrile
CID 118624525
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
CID 118623267
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118624388
tert-butyl (3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118623479
tert-butyl (3R)-3-[[4-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidine-1-carboxylate
CID 118623946
4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118624570
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide
CID 118623270
N-(1H-benzimidazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-propanoylpyrrolidin-3-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide
CID 118623910
tert-butyl (3S)-3-[[4-[4-(1H-imidazol-2-ylcarbamoyl)phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylate
CID 118624123
4-[3-(cyclohexylamino)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 158274327
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide
CID 118623610

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[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-propyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[3-[[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-propyl-2-pyridinyl)benzamide (CID 118623234) is 4-[3-[[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-propyl-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[3-[[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-propyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[3-[[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-propyl-2-pyridinyl)benzamide is CCCc1ccnc(NC(=O)c2ccc(Oc3ccnc4c3c(NC3CCN(C(=O)/C=C/CN(C)C5CC5)C3)nn4Cc3ccc(OC)cc3)cc2)c1.
What is the InChIKey of 4-[3-[[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-propyl-2-pyridinyl)benzamide?
The InChIKey is CZWRCGNNSSFPSC-FNORWQNLSA-N. The full InChI is InChI=1S/C41H46N8O4/c1-4-6-28-18-21-42-36(25-28)45-41(51)30-10-16-34(17-11-30)53-35-19-22-43-40-38(35)39(46-49(40)26-29-8-14-33(52-3)15-9-29)44-31-20-24-48(27-31)37(50)7-5-23-47(2)32-12-13-32/h5,7-11,14-19,21-22,25,31-32H,4,6,12-13,20,23-24,26-27H2,1-3H3,(H,44,46)(H,42,45,51)/b7-5+.
What are the key properties of 4-[3-[[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-propyl-2-pyridinyl)benzamide?
4-[3-[[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-propyl-2-pyridinyl)benzamide has a molecular weight of 714.87 g/mol, XLogP of 6.54, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[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-propyl-2-pyridinyl)benzamide is sourced from PubChem (CID 118623234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).