N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide

C18H28N6OS — CID 16900924

IUPACN-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)C3CCCCC3)c2n1
InChIInChI=1S/C18H28N6OS/c1-12(2)21-15-14-11-20-24(16(14)23-18(22-15)26-3)10-9-19-17(25)13-7-5-4-6-8-13/h11-13H,4-10H2,1-3H3,(H,19,25)(H,21,22,23)
InChIKeyKRQIMYLHCRGYSR-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.07
Rot. Bonds7

About N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide

N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide (PubChem CID 16900924) has the molecular formula C18H28N6OS and a molecular weight of 376.53 g/mol. Its IUPAC name is N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
PubChem CID16900924
Molecular FormulaC18H28N6OS
Molecular Weight376.53 g/mol
Exact Mass376.20
IUPAC NameN-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)C3CCCCC3)c2n1
InChIInChI=1S/C18H28N6OS/c1-12(2)21-15-14-11-20-24(16(14)23-18(22-15)26-3)10-9-19-17(25)13-7-5-4-6-8-13/h11-13H,4-10H2,1-3H3,(H,19,25)(H,21,22,23)
InChIKeyKRQIMYLHCRGYSR-UHFFFAOYSA-N
XLogP3.07
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide 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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide (CID 16900924) is N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide is CSc1nc(NC(C)C)c2cnn(CCNC(=O)C3CCCCC3)c2n1.
What is the InChIKey of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is KRQIMYLHCRGYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS/c1-12(2)21-15-14-11-20-24(16(14)23-18(22-15)26-3)10-9-19-17(25)13-7-5-4-6-8-13/h11-13H,4-10H2,1-3H3,(H,19,25)(H,21,22,23).
What are the key properties of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide?
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 376.53 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 16900924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).