(5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H28N6O2S — CID 126728422

IUPAC(5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1C=C(CNC2CCC(Nc3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c2ccccc2N1
InChIInChI=1S/C25H28N6O2S/c1-15-12-16(20-4-2-3-5-21(20)28-15)14-27-17-6-8-18(9-7-17)29-24-26-11-10-19(30-24)13-22-23(32)31-25(33)34-22/h2-5,10-13,15,17-18,27-28H,6-9,14H2,1H3,(H,26,29,30)(H,31,32,33)/b22-13-
InChIKeyWXCVTNXOLVLGED-XKZIYDEJSA-N
MW476.61 g/mol
LogP4.01
Rot. Bonds6

About (5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126728422) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is (5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126728422
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name(5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1C=C(CNC2CCC(Nc3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c2ccccc2N1
InChIInChI=1S/C25H28N6O2S/c1-15-12-16(20-4-2-3-5-21(20)28-15)14-27-17-6-8-18(9-7-17)29-24-26-11-10-19(30-24)13-22-23(32)31-25(33)34-22/h2-5,10-13,15,17-18,27-28H,6-9,14H2,1H3,(H,26,29,30)(H,31,32,33)/b22-13-
InChIKeyWXCVTNXOLVLGED-XKZIYDEJSA-N
XLogP4.01
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.01
H-Bond Donors ≤ 54
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-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-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-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126728422) is (5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC1C=C(CNC2CCC(Nc3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)c2ccccc2N1.
What is the InChIKey of (5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WXCVTNXOLVLGED-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-15-12-16(20-4-2-3-5-21(20)28-15)14-27-17-6-8-18(9-7-17)29-24-26-11-10-19(30-24)13-22-23(32)31-25(33)34-22/h2-5,10-13,15,17-18,27-28H,6-9,14H2,1H3,(H,26,29,30)(H,31,32,33)/b22-13-.
What are the key properties of (5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 476.61 g/mol, XLogP of 4.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[[4-[(2-methyl-1,2-dihydroquinolin-4-yl)methylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126728422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).