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

C23H32N6O2S — CID 16901812

IUPACN-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide
SMILESCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)C34CC5CC(CC(C5)C3)C4)c2n1
InChIInChI=1S/C23H32N6O2S/c1-32-22-26-19(28-4-6-31-7-5-28)18-14-25-29(20(18)27-22)3-2-24-21(30)23-11-15-8-16(12-23)10-17(9-15)13-23/h14-17H,2-13H2,1H3,(H,24,30)
InChIKeyKYZWWLZHLFNVMS-UHFFFAOYSA-N
MW456.62 g/mol
LogP2.72
Rot. Bonds6

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

N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide (PubChem CID 16901812) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide
PubChem CID16901812
Molecular FormulaC23H32N6O2S
Molecular Weight456.62 g/mol
Exact Mass456.23
IUPAC NameN-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide
SMILESCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)C34CC5CC(CC(C5)C3)C4)c2n1
InChIInChI=1S/C23H32N6O2S/c1-32-22-26-19(28-4-6-31-7-5-28)18-14-25-29(20(18)27-22)3-2-24-21(30)23-11-15-8-16(12-23)10-17(9-15)13-23/h14-17H,2-13H2,1H3,(H,24,30)
InChIKeyKYZWWLZHLFNVMS-UHFFFAOYSA-N
XLogP2.72
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide (CID 16901812) is N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide is CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)C34CC5CC(CC(C5)C3)C4)c2n1.
What is the InChIKey of N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is KYZWWLZHLFNVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-32-22-26-19(28-4-6-31-7-5-28)18-14-25-29(20(18)27-22)3-2-24-21(30)23-11-15-8-16(12-23)10-17(9-15)13-23/h14-17H,2-13H2,1H3,(H,24,30).
What are the key properties of N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide?
N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 456.62 g/mol, XLogP of 2.72, 6 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]adamantane-1-carboxamide is sourced from PubChem (CID 16901812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).