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

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Related Compounds

N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopropanecarboxamide
CID 16903283
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]cyclopentanecarboxamide
CID 16900777
N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16901656
4-bromo-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
CID 16900969
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenylacetamide
CID 16901014
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexanecarboxamide
CID 16905044
2-(4-chlorophenyl)-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16901019
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-propan-2-yloxybenzamide
CID 16900951
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-phenoxypropanamide
CID 16901000
3-cyclopentyl-N-[2-[4-(propan-2-ylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]propanamide
CID 16903289
2-chloro-N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16902110
1-(4-methylphenyl)-5-oxo-N-[2-[4-(propan-2-ylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 16904575

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).