2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol

C25H31FN6O2 — CID 118610354

IUPAC2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
SMILESCOc1nccnc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCO)cc23)CC1
InChIInChI=1S/C25H31FN6O2/c1-31(14-15-33)18-4-5-20-19(16-18)22(30-24(29-20)25(26)8-3-9-25)32-12-6-17(7-13-32)21-23(34-2)28-11-10-27-21/h4-5,10-11,16-17,33H,3,6-9,12-15H2,1-2H3
InChIKeyPTGZYCCNOLGXNW-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.59
Rot. Bonds7

About 2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol

2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol (PubChem CID 118610354) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
PubChem CID118610354
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC Name2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
SMILESCOc1nccnc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCO)cc23)CC1
InChIInChI=1S/C25H31FN6O2/c1-31(14-15-33)18-4-5-20-19(16-18)22(30-24(29-20)25(26)8-3-9-25)32-12-6-17(7-13-32)21-23(34-2)28-11-10-27-21/h4-5,10-11,16-17,33H,3,6-9,12-15H2,1-2H3
InChIKeyPTGZYCCNOLGXNW-UHFFFAOYSA-N
XLogP3.59
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
The IUPAC name of 2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol (CID 118610354) is 2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol is COc1nccnc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCO)cc23)CC1.
What is the InChIKey of 2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
The InChIKey is PTGZYCCNOLGXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-31(14-15-33)18-4-5-20-19(16-18)22(30-24(29-20)25(26)8-3-9-25)32-12-6-17(7-13-32)21-23(34-2)28-11-10-27-21/h4-5,10-11,16-17,33H,3,6-9,12-15H2,1-2H3.
What are the key properties of 2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol has a molecular weight of 466.56 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-fluorocyclobutyl)-4-[4-(3-methoxypyrazin-2-yl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol is sourced from PubChem (CID 118610354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).