(1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol

C11H15ClFN3O — CID 162010539

IUPAC(1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol
SMILESCC[C@H]1C[C@@H](Nc2cc(Cl)ncn2)[C@@H](F)[C@@H]1O
InChIInChI=1S/C11H15ClFN3O/c1-2-6-3-7(10(13)11(6)17)16-9-4-8(12)14-5-15-9/h4-7,10-11,17H,2-3H2,1H3,(H,14,15,16)/t6-,7+,10+,11+/m0/s1
InChIKeyDHCYKIDSCARSOL-AMDBMLIDSA-N
MW259.71 g/mol
LogP2.04
Rot. Bonds3

About (1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol

(1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol (PubChem CID 162010539) has the molecular formula C11H15ClFN3O and a molecular weight of 259.71 g/mol. Its IUPAC name is (1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol
PubChem CID162010539
Molecular FormulaC11H15ClFN3O
Molecular Weight259.71 g/mol
Exact Mass259.09
IUPAC Name(1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol
SMILESCC[C@H]1C[C@@H](Nc2cc(Cl)ncn2)[C@@H](F)[C@@H]1O
InChIInChI=1S/C11H15ClFN3O/c1-2-6-3-7(10(13)11(6)17)16-9-4-8(12)14-5-15-9/h4-7,10-11,17H,2-3H2,1H3,(H,14,15,16)/t6-,7+,10+,11+/m0/s1
InChIKeyDHCYKIDSCARSOL-AMDBMLIDSA-N
XLogP2.04
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol?
The IUPAC name of (1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol (CID 162010539) is (1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol.
What is the SMILES notation for (1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol?
The canonical SMILES for (1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol is CC[C@H]1C[C@@H](Nc2cc(Cl)ncn2)[C@@H](F)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol?
The InChIKey is DHCYKIDSCARSOL-AMDBMLIDSA-N. The full InChI is InChI=1S/C11H15ClFN3O/c1-2-6-3-7(10(13)11(6)17)16-9-4-8(12)14-5-15-9/h4-7,10-11,17H,2-3H2,1H3,(H,14,15,16)/t6-,7+,10+,11+/m0/s1.
What are the key properties of (1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol?
(1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol has a molecular weight of 259.71 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-3-[(6-chloropyrimidin-4-yl)amino]-5-ethyl-2-fluorocyclopentan-1-ol is sourced from PubChem (CID 162010539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).