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

C26H29ClN6OS — CID 52951546

IUPACN-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClC(Cn1ncc2c(NCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIInChI=1S/C26H29ClN6OS/c27-23(21-9-5-2-6-10-21)19-33-25-22(18-29-33)24(28-17-20-7-3-1-4-8-20)30-26(31-25)35-16-13-32-11-14-34-15-12-32/h1-10,18,23H,11-17,19H2,(H,28,30,31)
InChIKeyNBRVSSMSYRPVCE-UHFFFAOYSA-N
MW509.08 g/mol
LogP4.84
Rot. Bonds10

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

N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 52951546) has the molecular formula C26H29ClN6OS and a molecular weight of 509.08 g/mol. Its IUPAC name is N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID52951546
Molecular FormulaC26H29ClN6OS
Molecular Weight509.08 g/mol
Exact Mass508.18
IUPAC NameN-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESClC(Cn1ncc2c(NCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1
InChIInChI=1S/C26H29ClN6OS/c27-23(21-9-5-2-6-10-21)19-33-25-22(18-29-33)24(28-17-20-7-3-1-4-8-20)30-26(31-25)35-16-13-32-11-14-34-15-12-32/h1-10,18,23H,11-17,19H2,(H,28,30,31)
InChIKeyNBRVSSMSYRPVCE-UHFFFAOYSA-N
XLogP4.84
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.08
LogP ≤ 54.84
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 N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 52951546) is N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine is ClC(Cn1ncc2c(NCc3ccccc3)nc(SCCN3CCOCC3)nc21)c1ccccc1.
What is the InChIKey of N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NBRVSSMSYRPVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6OS/c27-23(21-9-5-2-6-10-21)19-33-25-22(18-29-33)24(28-17-20-7-3-1-4-8-20)30-26(31-25)35-16-13-32-11-14-34-15-12-32/h1-10,18,23H,11-17,19H2,(H,28,30,31).
What are the key properties of N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 509.08 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(2-chloro-2-phenylethyl)-6-(2-morpholin-4-ylethylsulfanyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 52951546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).