(2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol

C23H25N5OS — CID 130241959

IUPAC(2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol
SMILESC=C/C=C\C=C\C(S)c1nc(-c2cccc3[nH]ncc23)nc(N2CCOCC2)c1C
InChIInChI=1S/C23H25N5OS/c1-3-4-5-6-10-20(30)21-16(2)23(28-11-13-29-14-12-28)26-22(25-21)17-8-7-9-19-18(17)15-24-27-19/h3-10,15,20,30H,1,11-14H2,2H3,(H,24,27)/b5-4-,10-6+
InChIKeyTUWRQTHUAOTWLD-VWJYOPCBSA-N
MW419.55 g/mol
LogP4.43
Rot. Bonds6

About (2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol

(2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol (PubChem CID 130241959) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is (2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol.

Molecular Properties

Compound Name(2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol
PubChem CID130241959
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name(2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol
SMILESC=C/C=C\C=C\C(S)c1nc(-c2cccc3[nH]ncc23)nc(N2CCOCC2)c1C
InChIInChI=1S/C23H25N5OS/c1-3-4-5-6-10-20(30)21-16(2)23(28-11-13-29-14-12-28)26-22(25-21)17-8-7-9-19-18(17)15-24-27-19/h3-10,15,20,30H,1,11-14H2,2H3,(H,24,27)/b5-4-,10-6+
InChIKeyTUWRQTHUAOTWLD-VWJYOPCBSA-N
XLogP4.43
TPSA66.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol?
The IUPAC name of (2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol (CID 130241959) is (2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol.
What is the SMILES notation for (2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol?
The canonical SMILES for (2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol is C=C/C=C\C=C\C(S)c1nc(-c2cccc3[nH]ncc23)nc(N2CCOCC2)c1C.
What is the InChIKey of (2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol?
The InChIKey is TUWRQTHUAOTWLD-VWJYOPCBSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-3-4-5-6-10-20(30)21-16(2)23(28-11-13-29-14-12-28)26-22(25-21)17-8-7-9-19-18(17)15-24-27-19/h3-10,15,20,30H,1,11-14H2,2H3,(H,24,27)/b5-4-,10-6+.
What are the key properties of (2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol?
(2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol has a molecular weight of 419.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-[2-(1H-indazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-4-yl]hepta-2,4,6-triene-1-thiol is sourced from PubChem (CID 130241959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).