3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol

C18H18N4OS — CID 58221685

IUPAC3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol
SMILESNc1nccc(N2CCc3ccc(C#CC4(O)CCSC4)cc32)n1
InChIInChI=1S/C18H18N4OS/c19-17-20-8-4-16(21-17)22-9-5-14-2-1-13(11-15(14)22)3-6-18(23)7-10-24-12-18/h1-2,4,8,11,23H,5,7,9-10,12H2,(H2,19,20,21)
InChIKeyGCAPDAQQBDKMPC-UHFFFAOYSA-N
MW338.44 g/mol
LogP1.97
Rot. Bonds1

About 3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol

3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol (PubChem CID 58221685) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol
PubChem CID58221685
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol
SMILESNc1nccc(N2CCc3ccc(C#CC4(O)CCSC4)cc32)n1
InChIInChI=1S/C18H18N4OS/c19-17-20-8-4-16(21-17)22-9-5-14-2-1-13(11-15(14)22)3-6-18(23)7-10-24-12-18/h1-2,4,8,11,23H,5,7,9-10,12H2,(H2,19,20,21)
InChIKeyGCAPDAQQBDKMPC-UHFFFAOYSA-N
XLogP1.97
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol?
The IUPAC name of 3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol (CID 58221685) is 3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol.
What is the SMILES notation for 3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol?
The canonical SMILES for 3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol is Nc1nccc(N2CCc3ccc(C#CC4(O)CCSC4)cc32)n1.
What is the InChIKey of 3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol?
The InChIKey is GCAPDAQQBDKMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c19-17-20-8-4-16(21-17)22-9-5-14-2-1-13(11-15(14)22)3-6-18(23)7-10-24-12-18/h1-2,4,8,11,23H,5,7,9-10,12H2,(H2,19,20,21).
What are the key properties of 3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol?
3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol has a molecular weight of 338.44 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(2-aminopyrimidin-4-yl)-2,3-dihydroindol-6-yl]ethynyl]thiolan-3-ol is sourced from PubChem (CID 58221685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).