2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide

C17H20N6O2S2 — CID 168950927

IUPAC2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide
SMILESCn1ncc2c(SCC(=O)c3ncc(CNC(=O)C(C)(C)C)s3)ncnc21
InChIInChI=1S/C17H20N6O2S2/c1-17(2,3)16(25)19-6-10-5-18-15(27-10)12(24)8-26-14-11-7-22-23(4)13(11)20-9-21-14/h5,7,9H,6,8H2,1-4H3,(H,19,25)
InChIKeyKCRBFJJCZHTVKJ-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.46
Rot. Bonds6

About 2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide

2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide (PubChem CID 168950927) has the molecular formula C17H20N6O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide
PubChem CID168950927
Molecular FormulaC17H20N6O2S2
Molecular Weight404.52 g/mol
Exact Mass404.11
IUPAC Name2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide
SMILESCn1ncc2c(SCC(=O)c3ncc(CNC(=O)C(C)(C)C)s3)ncnc21
InChIInChI=1S/C17H20N6O2S2/c1-17(2,3)16(25)19-6-10-5-18-15(27-10)12(24)8-26-14-11-7-22-23(4)13(11)20-9-21-14/h5,7,9H,6,8H2,1-4H3,(H,19,25)
InChIKeyKCRBFJJCZHTVKJ-UHFFFAOYSA-N
XLogP2.46
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide (CID 168950927) is 2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide is Cn1ncc2c(SCC(=O)c3ncc(CNC(=O)C(C)(C)C)s3)ncnc21.
What is the InChIKey of 2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide?
The InChIKey is KCRBFJJCZHTVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S2/c1-17(2,3)16(25)19-6-10-5-18-15(27-10)12(24)8-26-14-11-7-22-23(4)13(11)20-9-21-14/h5,7,9H,6,8H2,1-4H3,(H,19,25).
What are the key properties of 2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide?
2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide has a molecular weight of 404.52 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[2-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]-1,3-thiazol-5-yl]methyl]propanamide is sourced from PubChem (CID 168950927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).