N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

C25H29N5OS — CID 16507637

IUPACN-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCC(NC(=O)CSc1ncnc2c1cnn2-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29N5OS/c1-16(25-10-17-7-18(11-25)9-19(8-17)12-25)29-22(31)14-32-24-21-13-28-30(23(21)26-15-27-24)20-5-3-2-4-6-20/h2-6,13,15-19H,7-12,14H2,1H3,(H,29,31)
InChIKeyXUHLKRXEZXBPBY-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.63
Rot. Bonds6

About N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide

N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 16507637) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID16507637
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCC(NC(=O)CSc1ncnc2c1cnn2-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H29N5OS/c1-16(25-10-17-7-18(11-25)9-19(8-17)12-25)29-22(31)14-32-24-21-13-28-30(23(21)26-15-27-24)20-5-3-2-4-6-20/h2-6,13,15-19H,7-12,14H2,1H3,(H,29,31)
InChIKeyXUHLKRXEZXBPBY-UHFFFAOYSA-N
XLogP4.63
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide (CID 16507637) is N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is CC(NC(=O)CSc1ncnc2c1cnn2-c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is XUHLKRXEZXBPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-16(25-10-17-7-18(11-25)9-19(8-17)12-25)29-22(31)14-32-24-21-13-28-30(23(21)26-15-27-24)20-5-3-2-4-6-20/h2-6,13,15-19H,7-12,14H2,1H3,(H,29,31).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide?
N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 447.61 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 16507637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).