(5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H21FN6O2S — CID 90466482

IUPAC(5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1CCN(c2ccc(-c3ncnc4cnc(/C=C5\SC(=O)NC5=O)cc34)cc2F)CC1
InChIInChI=1S/C23H21FN6O2S/c1-2-29-5-7-30(8-6-29)19-4-3-14(9-17(19)24)21-16-10-15(25-12-18(16)26-13-27-21)11-20-22(31)28-23(32)33-20/h3-4,9-13H,2,5-8H2,1H3,(H,28,31,32)/b20-11-
InChIKeyNPBPUEZAHNUUTK-JAIQZWGSSA-N
MW464.53 g/mol
LogP3.30
Rot. Bonds4

About (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 90466482) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID90466482
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name(5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1CCN(c2ccc(-c3ncnc4cnc(/C=C5\SC(=O)NC5=O)cc34)cc2F)CC1
InChIInChI=1S/C23H21FN6O2S/c1-2-29-5-7-30(8-6-29)19-4-3-14(9-17(19)24)21-16-10-15(25-12-18(16)26-13-27-21)11-20-22(31)28-23(32)33-20/h3-4,9-13H,2,5-8H2,1H3,(H,28,31,32)/b20-11-
InChIKeyNPBPUEZAHNUUTK-JAIQZWGSSA-N
XLogP3.30
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 90466482) is (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1CCN(c2ccc(-c3ncnc4cnc(/C=C5\SC(=O)NC5=O)cc34)cc2F)CC1.
What is the InChIKey of (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is NPBPUEZAHNUUTK-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c1-2-29-5-7-30(8-6-29)19-4-3-14(9-17(19)24)21-16-10-15(25-12-18(16)26-13-27-21)11-20-22(31)28-23(32)33-20/h3-4,9-13H,2,5-8H2,1H3,(H,28,31,32)/b20-11-.
What are the key properties of (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 464.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]pyrido[3,4-d]pyrimidin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90466482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).