2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

C23H36N6OS — CID 16905046

IUPAC2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCC(C)Sc1nc(N2CCCCC2)c2cnn(CCNC(=O)CC3CCCCC3)c2n1
InChIInChI=1S/C23H36N6OS/c1-17(2)31-23-26-21(28-12-7-4-8-13-28)19-16-25-29(22(19)27-23)14-11-24-20(30)15-18-9-5-3-6-10-18/h16-18H,3-15H2,1-2H3,(H,24,30)
InChIKeyQRMQAPZGWMNDFX-UHFFFAOYSA-N
MW444.65 g/mol
LogP4.40
Rot. Bonds8

About 2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide

2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (PubChem CID 16905046) has the molecular formula C23H36N6OS and a molecular weight of 444.65 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
PubChem CID16905046
Molecular FormulaC23H36N6OS
Molecular Weight444.65 g/mol
Exact Mass444.27
IUPAC Name2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
SMILESCC(C)Sc1nc(N2CCCCC2)c2cnn(CCNC(=O)CC3CCCCC3)c2n1
InChIInChI=1S/C23H36N6OS/c1-17(2)31-23-26-21(28-12-7-4-8-13-28)19-16-25-29(22(19)27-23)14-11-24-20(30)15-18-9-5-3-6-10-18/h16-18H,3-15H2,1-2H3,(H,24,30)
InChIKeyQRMQAPZGWMNDFX-UHFFFAOYSA-N
XLogP4.40
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopentyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901661
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexanecarboxamide
CID 16905044
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905176
3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905180
2-cyclopentyl-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16901809
2-cyclopentyl-N-[2-[6-propan-2-ylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
CID 16904310
2-(4-chlorophenyl)-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905282
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 16905106
2-benzylsulfanyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16905276
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-2-thiophen-2-ylacetamide
CID 16905288
3-cyclopentyl-N-[2-(6-ethylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16902844
2-phenoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16905118

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide (CID 16905046) is 2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is CC(C)Sc1nc(N2CCCCC2)c2cnn(CCNC(=O)CC3CCCCC3)c2n1.
What is the InChIKey of 2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
The InChIKey is QRMQAPZGWMNDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6OS/c1-17(2)31-23-26-21(28-12-7-4-8-13-28)19-16-25-29(22(19)27-23)14-11-24-20(30)15-18-9-5-3-6-10-18/h16-18H,3-15H2,1-2H3,(H,24,30).
What are the key properties of 2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide?
2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide has a molecular weight of 444.65 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 16905046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).