N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide

C21H26N6O2S — CID 16901905

IUPACN-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide
SMILESCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)CCc3ccccc3)c2n1
InChIInChI=1S/C21H26N6O2S/c1-30-21-24-19(26-11-13-29-14-12-26)17-15-23-27(20(17)25-21)10-9-22-18(28)8-7-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,22,28)
InChIKeyOSTUXZXDCXBZJQ-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.13
Rot. Bonds8

About N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide

N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide (PubChem CID 16901905) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide
PubChem CID16901905
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC NameN-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide
SMILESCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)CCc3ccccc3)c2n1
InChIInChI=1S/C21H26N6O2S/c1-30-21-24-19(26-11-13-29-14-12-26)17-15-23-27(20(17)25-21)10-9-22-18(28)8-7-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,22,28)
InChIKeyOSTUXZXDCXBZJQ-UHFFFAOYSA-N
XLogP2.13
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide (CID 16901905) is N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide is CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)CCc3ccccc3)c2n1.
What is the InChIKey of N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide?
The InChIKey is OSTUXZXDCXBZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-30-21-24-19(26-11-13-29-14-12-26)17-15-23-27(20(17)25-21)10-9-22-18(28)8-7-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,22,28).
What are the key properties of N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide?
N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide has a molecular weight of 426.55 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 16901905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).