3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

C29H39ClN8O2Si — CID 70558907

IUPAC3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESC[Si](C)(C)CCOCc1nc(NCCN2CCOCC2)nc2n[nH]c(-c3cccc(NCc4cccc(Cl)c4)n3)c12
InChIInChI=1S/C29H39ClN8O2Si/c1-41(2,3)17-16-40-20-24-26-27(23-8-5-9-25(33-23)32-19-21-6-4-7-22(30)18-21)36-37-28(26)35-29(34-24)31-10-11-38-12-14-39-15-13-38/h4-9,18H,10-17,19-20H2,1-3H3,(H,32,33)(H2,31,34,35,36,37)
InChIKeyMSCBMFONOLSDIB-UHFFFAOYSA-N
MW595.22 g/mol
LogP5.28
Rot. Bonds13

About 3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine

3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 70558907) has the molecular formula C29H39ClN8O2Si and a molecular weight of 595.22 g/mol. Its IUPAC name is 3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID70558907
Molecular FormulaC29H39ClN8O2Si
Molecular Weight595.22 g/mol
Exact Mass594.27
IUPAC Name3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine
SMILESC[Si](C)(C)CCOCc1nc(NCCN2CCOCC2)nc2n[nH]c(-c3cccc(NCc4cccc(Cl)c4)n3)c12
InChIInChI=1S/C29H39ClN8O2Si/c1-41(2,3)17-16-40-20-24-26-27(23-8-5-9-25(33-23)32-19-21-6-4-7-22(30)18-21)36-37-28(26)35-29(34-24)31-10-11-38-12-14-39-15-13-38/h4-9,18H,10-17,19-20H2,1-3H3,(H,32,33)(H2,31,34,35,36,37)
InChIKeyMSCBMFONOLSDIB-UHFFFAOYSA-N
XLogP5.28
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.22
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine (CID 70558907) is 3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is C[Si](C)(C)CCOCc1nc(NCCN2CCOCC2)nc2n[nH]c(-c3cccc(NCc4cccc(Cl)c4)n3)c12.
What is the InChIKey of 3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is MSCBMFONOLSDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O2Si/c1-41(2,3)17-16-40-20-24-26-27(23-8-5-9-25(33-23)32-19-21-6-4-7-22(30)18-21)36-37-28(26)35-29(34-24)31-10-11-38-12-14-39-15-13-38/h4-9,18H,10-17,19-20H2,1-3H3,(H,32,33)(H2,31,34,35,36,37).
What are the key properties of 3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine?
3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 595.22 g/mol, XLogP of 5.28, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-chlorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)-4-(2-trimethylsilylethoxymethyl)-2H-pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 70558907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).