5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C20H22N6O2S — CID 123313275

IUPAC5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccnc4)CC3)n2)S1
InChIInChI=1S/C20H22N6O2S/c27-18-17(29-20(28)26-18)10-16-7-9-22-19(25-16)24-15-5-3-14(4-6-15)23-12-13-2-1-8-21-11-13/h1-2,7-11,14-15,23H,3-6,12H2,(H,22,24,25)(H,26,27,28)
InChIKeyIPPUSYOGHOEVFP-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.71
Rot. Bonds6

About 5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123313275) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID123313275
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccnc4)CC3)n2)S1
InChIInChI=1S/C20H22N6O2S/c27-18-17(29-20(28)26-18)10-16-7-9-22-19(25-16)24-15-5-3-14(4-6-15)23-12-13-2-1-8-21-11-13/h1-2,7-11,14-15,23H,3-6,12H2,(H,22,24,25)(H,26,27,28)
InChIKeyIPPUSYOGHOEVFP-UHFFFAOYSA-N
XLogP2.71
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57342345
N-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 14722184
N-methyl-N-[4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 14722185
(5Z)-5-[[2-[4-[(quinolin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58313037
2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
CID 71601252
N-(1-Benzyl-piperidin-4-yl)-2-(pyrimidin-2-ylsulfanyl)-acetamide
CID 11142430
N-[3-[4-(3-cyclohexyl-2-oxo-5-pyridin-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72711279
N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 73350388
N-[4-[[4-(4-pyridinyl)-2-pyrimidinyl]amino]phenyl]acetamide
CID 14347143
N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 14347150
N-[3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 14347159
N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 14347160

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123313275) is 5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(NC3CCC(NCc4cccnc4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IPPUSYOGHOEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c27-18-17(29-20(28)26-18)10-16-7-9-22-19(25-16)24-15-5-3-14(4-6-15)23-12-13-2-1-8-21-11-13/h1-2,7-11,14-15,23H,3-6,12H2,(H,22,24,25)(H,26,27,28).
What are the key properties of 5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 410.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[4-(pyridin-3-ylmethylamino)cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123313275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).