1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol

C21H23FN4O2 — CID 58221886

IUPAC1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol
SMILESCC1(CO)CN(c2nc(N)ncc2F)c2cc(C#CC3(O)CCCC3)ccc21
InChIInChI=1S/C21H23FN4O2/c1-20(13-27)12-26(18-16(22)11-24-19(23)25-18)17-10-14(4-5-15(17)20)6-9-21(28)7-2-3-8-21/h4-5,10-11,27-28H,2-3,7-8,12-13H2,1H3,(H2,23,24,25)
InChIKeySFBYVAZNJQVTMS-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.26
Rot. Bonds2

About 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol

1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol (PubChem CID 58221886) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol
PubChem CID58221886
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol
SMILESCC1(CO)CN(c2nc(N)ncc2F)c2cc(C#CC3(O)CCCC3)ccc21
InChIInChI=1S/C21H23FN4O2/c1-20(13-27)12-26(18-16(22)11-24-19(23)25-18)17-10-14(4-5-15(17)20)6-9-21(28)7-2-3-8-21/h4-5,10-11,27-28H,2-3,7-8,12-13H2,1H3,(H2,23,24,25)
InChIKeySFBYVAZNJQVTMS-UHFFFAOYSA-N
XLogP2.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
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 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol (CID 58221886) is 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol is CC1(CO)CN(c2nc(N)ncc2F)c2cc(C#CC3(O)CCCC3)ccc21.
What is the InChIKey of 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol?
The InChIKey is SFBYVAZNJQVTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-20(13-27)12-26(18-16(22)11-24-19(23)25-18)17-10-14(4-5-15(17)20)6-9-21(28)7-2-3-8-21/h4-5,10-11,27-28H,2-3,7-8,12-13H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol?
1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 382.44 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-(hydroxymethyl)-3-methyl-2H-indol-6-yl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 58221886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).