2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol

C21H23FN6O — CID 166817300

IUPAC2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol
SMILESCc1ccc(NC(O)CN(C)c2nc(-c3ccc(F)cn3)nc3c2CCC3)cn1
InChIInChI=1S/C21H23FN6O/c1-13-6-8-15(11-23-13)25-19(29)12-28(2)21-16-4-3-5-17(16)26-20(27-21)18-9-7-14(22)10-24-18/h6-11,19,25,29H,3-5,12H2,1-2H3
InChIKeyMIHCTLZJVRBLFK-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.74
Rot. Bonds6

About 2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol

2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol (PubChem CID 166817300) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol
PubChem CID166817300
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol
SMILESCc1ccc(NC(O)CN(C)c2nc(-c3ccc(F)cn3)nc3c2CCC3)cn1
InChIInChI=1S/C21H23FN6O/c1-13-6-8-15(11-23-13)25-19(29)12-28(2)21-16-4-3-5-17(16)26-20(27-21)18-9-7-14(22)10-24-18/h6-11,19,25,29H,3-5,12H2,1-2H3
InChIKeyMIHCTLZJVRBLFK-UHFFFAOYSA-N
XLogP2.74
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol?
The IUPAC name of 2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol (CID 166817300) is 2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol.
What is the SMILES notation for 2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol?
The canonical SMILES for 2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol is Cc1ccc(NC(O)CN(C)c2nc(-c3ccc(F)cn3)nc3c2CCC3)cn1.
What is the InChIKey of 2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol?
The InChIKey is MIHCTLZJVRBLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-13-6-8-15(11-23-13)25-19(29)12-28(2)21-16-4-3-5-17(16)26-20(27-21)18-9-7-14(22)10-24-18/h6-11,19,25,29H,3-5,12H2,1-2H3.
What are the key properties of 2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol?
2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol has a molecular weight of 394.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-methylamino]-1-[(6-methyl-3-pyridinyl)amino]ethanol is sourced from PubChem (CID 166817300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).