2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole

C17H21F3N6S — CID 24911514

IUPAC2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole
SMILESCN1CCN(c2ncc(CN3CCc4nc(C(F)(F)F)ncc4C3)s2)CC1
InChIInChI=1S/C17H21F3N6S/c1-24-4-6-26(7-5-24)16-22-9-13(27-16)11-25-3-2-14-12(10-25)8-21-15(23-14)17(18,19)20/h8-9H,2-7,10-11H2,1H3
InChIKeyOYXQIWWDNYDVFW-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.26
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole

2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole (PubChem CID 24911514) has the molecular formula C17H21F3N6S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole
PubChem CID24911514
Molecular FormulaC17H21F3N6S
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole
SMILESCN1CCN(c2ncc(CN3CCc4nc(C(F)(F)F)ncc4C3)s2)CC1
InChIInChI=1S/C17H21F3N6S/c1-24-4-6-26(7-5-24)16-22-9-13(27-16)11-25-3-2-14-12(10-25)8-21-15(23-14)17(18,19)20/h8-9H,2-7,10-11H2,1H3
InChIKeyOYXQIWWDNYDVFW-UHFFFAOYSA-N
XLogP2.26
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole (CID 24911514) is 2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole is CN1CCN(c2ncc(CN3CCc4nc(C(F)(F)F)ncc4C3)s2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole?
The InChIKey is OYXQIWWDNYDVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6S/c1-24-4-6-26(7-5-24)16-22-9-13(27-16)11-25-3-2-14-12(10-25)8-21-15(23-14)17(18,19)20/h8-9H,2-7,10-11H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole?
2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole has a molecular weight of 398.46 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5-[[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 24911514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).