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

C34H52ClN7O4 — CID 23729487

IUPACN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCN(C)CCO)cc1.Cl
InChIInChI=1S/C34H51N7O4.ClH/c1-4-30-28(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;/h12-15,24,27,42H,4-11,16-23H2,1-3H3,(H,35,44)(H,37,43)(H,38,39);1H
InChIKeyBGGGGSRXEVBHTI-UHFFFAOYSA-N
MW658.29 g/mol
LogP5.16
Rot. Bonds18

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

N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride (PubChem CID 23729487) has the molecular formula C34H52ClN7O4 and a molecular weight of 658.29 g/mol. Its IUPAC name is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride
PubChem CID23729487
Molecular FormulaC34H52ClN7O4
Molecular Weight658.29 g/mol
Exact Mass657.38
IUPAC NameN-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride
SMILESCCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCN(C)CCO)cc1.Cl
InChIInChI=1S/C34H51N7O4.ClH/c1-4-30-28(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;/h12-15,24,27,42H,4-11,16-23H2,1-3H3,(H,35,44)(H,37,43)(H,38,39);1H
InChIKeyBGGGGSRXEVBHTI-UHFFFAOYSA-N
XLogP5.16
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.29
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride?
The IUPAC name of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride (CID 23729487) is N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride.
What is the SMILES notation for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride?
The canonical SMILES for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccc(NC(=O)CCCCCCCN(C)CCO)cc1.Cl.
What is the InChIKey of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride?
The InChIKey is BGGGGSRXEVBHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N7O4.ClH/c1-4-30-28(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;/h12-15,24,27,42H,4-11,16-23H2,1-3H3,(H,35,44)(H,37,43)(H,38,39);1H.
What are the key properties of N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride?
N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride has a molecular weight of 658.29 g/mol, XLogP of 5.16, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-[8-[2-hydroxyethyl(methyl)amino]octanoylamino]benzamide;hydrochloride is sourced from PubChem (CID 23729487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).