(E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide)

C72H106N14O12 — CID 131729117

IUPAC(E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide)
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCN(C)CCO)cc1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCN(C)CCO)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C34H51N7O4.C4H4O4/c2*1-4-30-28(32(38-27-16-21-45-22-17-27)29-24-36-41(5-2)33(29)39-30)23-35-34(44)25-12-14-26(15-13-25)37-31(43)11-9-7-6-8-10-18-40(3)19-20-42;5-3(6)1-2-4(7)8/h2*12-15,24,27,42H,4-11,16-23H2,1-3H3,(H,35,44)(H,37,43)(H,38,39);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyRZVUZXUNFONRGQ-WXXKFALUSA-N
MW1359.73 g/mol
LogP9.19
Rot. Bonds38

About (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide)

(E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide) (PubChem CID 131729117) has the molecular formula C72H106N14O12 and a molecular weight of 1359.73 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide)
PubChem CID131729117
Molecular FormulaC72H106N14O12
Molecular Weight1359.73 g/mol
Exact Mass1358.81
IUPAC Name(E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide)
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCN(C)CCO)cc1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCN(C)CCO)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C34H51N7O4.C4H4O4/c2*1-4-30-28(32(38-27-16-21-45-22-17-27)29-24-36-41(5-2)33(29)39-30)23-35-34(44)25-12-14-26(15-13-25)37-31(43)11-9-7-6-8-10-18-40(3)19-20-42;5-3(6)1-2-4(7)8/h2*12-15,24,27,42H,4-11,16-23H2,1-3H3,(H,35,44)(H,37,43)(H,38,39);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyRZVUZXUNFONRGQ-WXXKFALUSA-N
XLogP9.19
TPSA341.88 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001359.73
LogP ≤ 59.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide) with MolForge

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Related Compounds

Pyrazolo pyrimidine, 5v
CID 44520825
4-({[4-(3-ethyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)phenyl]carbamoyl}amino)-N-(2-pyridin-2-ylethyl)benzamide
CID 44819375
4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1Hpyrazol-4-yl]-N-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 46236622
1-methyl-N-(oxan-4-yl)-4-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 145985738
PROTAC CDK9 degrader-4
CID 146396646
N-(2-hydroxyethyl)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzamide
CID 71525985
N-(1-hydroxypropan-2-yl)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzamide
CID 71525987
(3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)phenyl)(morpholino)methanone
CID 71525989
(2S)-3-methyl-2-[[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoyl]amino]butanoic acid
CID 117728348
(2S)-3-methyl-2-[[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-3-yl]benzoyl]amino]butanoic acid
CID 117729803
US9873709, Example 2-235
CID 117951051
US9873709, Example 2-426
CID 117951089

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide)?
The IUPAC name of (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide) (CID 131729117) is (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide) is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCN(C)CCO)cc1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCN(C)CCO)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide)?
The InChIKey is RZVUZXUNFONRGQ-WXXKFALUSA-N. The full InChI is InChI=1S/2C34H51N7O4.C4H4O4/c2*1-4-30-28(32(38-27-16-21-45-22-17-27)29-24-36-41(5-2)33(29)39-30)23-35-34(44)25-12-14-26(15-13-25)37-31(43)11-9-7-6-8-10-18-40(3)19-20-42;5-3(6)1-2-4(7)8/h2*12-15,24,27,42H,4-11,16-23H2,1-3H3,(H,35,44)(H,37,43)(H,38,39);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide)?
(E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide) has a molecular weight of 1359.73 g/mol, XLogP of 9.19, 38 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide) is sourced from PubChem (CID 131729117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).