4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one

C20H20F3N7OS — CID 58334306

IUPAC4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one
SMILESCCc1cc2c(N3CCc4c(ncnc4C(F)(F)F)C3)nc(N3CCNC(=O)C3)nc2s1
InChIInChI=1S/C20H20F3N7OS/c1-2-11-7-13-17(27-19(28-18(13)32-11)30-6-4-24-15(31)9-30)29-5-3-12-14(8-29)25-10-26-16(12)20(21,22)23/h7,10H,2-6,8-9H2,1H3,(H,24,31)
InChIKeyPELBVIDVAYVFMS-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.56
Rot. Bonds3

About 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one

4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one (PubChem CID 58334306) has the molecular formula C20H20F3N7OS and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one
PubChem CID58334306
Molecular FormulaC20H20F3N7OS
Molecular Weight463.49 g/mol
Exact Mass463.14
IUPAC Name4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one
SMILESCCc1cc2c(N3CCc4c(ncnc4C(F)(F)F)C3)nc(N3CCNC(=O)C3)nc2s1
InChIInChI=1S/C20H20F3N7OS/c1-2-11-7-13-17(27-19(28-18(13)32-11)30-6-4-24-15(31)9-30)29-5-3-12-14(8-29)25-10-26-16(12)20(21,22)23/h7,10H,2-6,8-9H2,1H3,(H,24,31)
InChIKeyPELBVIDVAYVFMS-UHFFFAOYSA-N
XLogP2.56
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one?
The IUPAC name of 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one (CID 58334306) is 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one?
The canonical SMILES for 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one is CCc1cc2c(N3CCc4c(ncnc4C(F)(F)F)C3)nc(N3CCNC(=O)C3)nc2s1.
What is the InChIKey of 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one?
The InChIKey is PELBVIDVAYVFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7OS/c1-2-11-7-13-17(27-19(28-18(13)32-11)30-6-4-24-15(31)9-30)29-5-3-12-14(8-29)25-10-26-16(12)20(21,22)23/h7,10H,2-6,8-9H2,1H3,(H,24,31).
What are the key properties of 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one?
4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one has a molecular weight of 463.49 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethyl-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one is sourced from PubChem (CID 58334306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).