1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C25H27ClN6OS — CID 52951665

IUPAC1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESClC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIInChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)
InChIKeyVXPRLPJXOGZRAZ-UHFFFAOYSA-N
MW495.05 g/mol
LogP4.97
Rot. Bonds9

About 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine

1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 52951665) has the molecular formula C25H27ClN6OS and a molecular weight of 495.05 g/mol. Its IUPAC name is 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID52951665
Molecular FormulaC25H27ClN6OS
Molecular Weight495.05 g/mol
Exact Mass494.17
IUPAC Name1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESClC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIInChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)
InChIKeyVXPRLPJXOGZRAZ-UHFFFAOYSA-N
XLogP4.97
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.05
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 52951665) is 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine is ClC(Cn1ncc2c(Nc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1.
What is the InChIKey of 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VXPRLPJXOGZRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30).
What are the key properties of 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 495.05 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)-N-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 52951665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).