[5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol

C10H12ClFN4O — CID 118878234

IUPAC[5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol
SMILESNC12CN(c3nc(Cl)ncc3F)CC1(CO)C2
InChIInChI=1S/C10H12ClFN4O/c11-8-14-1-6(12)7(15-8)16-3-9(5-17)2-10(9,13)4-16/h1,17H,2-5,13H2
InChIKeySZZYAUNNAWJNGH-UHFFFAOYSA-N
MW258.68 g/mol
LogP0.17
Rot. Bonds2

About [5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol

[5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol (PubChem CID 118878234) has the molecular formula C10H12ClFN4O and a molecular weight of 258.68 g/mol. Its IUPAC name is [5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol.

Molecular Properties

Compound Name[5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol
PubChem CID118878234
Molecular FormulaC10H12ClFN4O
Molecular Weight258.68 g/mol
Exact Mass258.07
IUPAC Name[5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol
SMILESNC12CN(c3nc(Cl)ncc3F)CC1(CO)C2
InChIInChI=1S/C10H12ClFN4O/c11-8-14-1-6(12)7(15-8)16-3-9(5-17)2-10(9,13)4-16/h1,17H,2-5,13H2
InChIKeySZZYAUNNAWJNGH-UHFFFAOYSA-N
XLogP0.17
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol?
The IUPAC name of [5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol (CID 118878234) is [5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol.
What is the SMILES notation for [5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol?
The canonical SMILES for [5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol is NC12CN(c3nc(Cl)ncc3F)CC1(CO)C2.
What is the InChIKey of [5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol?
The InChIKey is SZZYAUNNAWJNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN4O/c11-8-14-1-6(12)7(15-8)16-3-9(5-17)2-10(9,13)4-16/h1,17H,2-5,13H2.
What are the key properties of [5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol?
[5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol has a molecular weight of 258.68 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(2-chloro-5-fluoropyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-1-yl]methanol is sourced from PubChem (CID 118878234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).