6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H18F3N5O2S — CID 137049070

IUPAC6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(-n3ncc(C(=O)N4CCC(C(F)(F)F)CC4)c3C)[nH]c(=O)c2s1
InChIInChI=1S/C18H18F3N5O2S/c1-9-7-13-14(29-9)15(27)24-17(23-13)26-10(2)12(8-22-26)16(28)25-5-3-11(4-6-25)18(19,20)21/h7-8,11H,3-6H2,1-2H3,(H,23,24,27)
InChIKeyVLFGCZALTORUTC-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.20
Rot. Bonds2

About 6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one

6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049070) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is 6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049070
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC Name6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1cc2nc(-n3ncc(C(=O)N4CCC(C(F)(F)F)CC4)c3C)[nH]c(=O)c2s1
InChIInChI=1S/C18H18F3N5O2S/c1-9-7-13-14(29-9)15(27)24-17(23-13)26-10(2)12(8-22-26)16(28)25-5-3-11(4-6-25)18(19,20)21/h7-8,11H,3-6H2,1-2H3,(H,23,24,27)
InChIKeyVLFGCZALTORUTC-UHFFFAOYSA-N
XLogP3.20
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049070) is 6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1cc2nc(-n3ncc(C(=O)N4CCC(C(F)(F)F)CC4)c3C)[nH]c(=O)c2s1.
What is the InChIKey of 6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VLFGCZALTORUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-9-7-13-14(29-9)15(27)24-17(23-13)26-10(2)12(8-22-26)16(28)25-5-3-11(4-6-25)18(19,20)21/h7-8,11H,3-6H2,1-2H3,(H,23,24,27).
What are the key properties of 6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one?
6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 425.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[5-methyl-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).