propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

C27H29ClN4O3 — CID 11670428

IUPACpropan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOc1ccc(CCNc2c(C(=O)OC(C)C)cnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIInChI=1S/C27H29ClN4O3/c1-18(2)35-27(33)23-15-30-26-22(16-31-32(26)17-24(28)20-7-5-4-6-8-20)25(23)29-14-13-19-9-11-21(34-3)12-10-19/h4-12,15-16,18,24H,13-14,17H2,1-3H3,(H,29,30)
InChIKeyJLAFLFSIZKEYGK-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.64
Rot. Bonds10

About propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11670428) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11670428
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Namepropan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOc1ccc(CCNc2c(C(=O)OC(C)C)cnc3c2cnn3CC(Cl)c2ccccc2)cc1
InChIInChI=1S/C27H29ClN4O3/c1-18(2)35-27(33)23-15-30-26-22(16-31-32(26)17-24(28)20-7-5-4-6-8-20)25(23)29-14-13-19-9-11-21(34-3)12-10-19/h4-12,15-16,18,24H,13-14,17H2,1-3H3,(H,29,30)
InChIKeyJLAFLFSIZKEYGK-UHFFFAOYSA-N
XLogP5.64
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate (CID 11670428) is propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is COc1ccc(CCNc2c(C(=O)OC(C)C)cnc3c2cnn3CC(Cl)c2ccccc2)cc1.
What is the InChIKey of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is JLAFLFSIZKEYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-18(2)35-27(33)23-15-30-26-22(16-31-32(26)17-24(28)20-7-5-4-6-8-20)25(23)29-14-13-19-9-11-21(34-3)12-10-19/h4-12,15-16,18,24H,13-14,17H2,1-3H3,(H,29,30).
What are the key properties of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate?
propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 493.01 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-[2-(4-methoxyphenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11670428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).