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

C27H33FN4O2 — CID 118610423

IUPAC2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCO)cc23)CC1
InChIInChI=1S/C27H33FN4O2/c1-31(16-17-33)20-8-9-23-22(18-20)25(30-26(29-23)27(28)12-5-13-27)32-14-10-19(11-15-32)21-6-3-4-7-24(21)34-2/h3-4,6-9,18-19,33H,5,10-17H2,1-2H3
InChIKeyMMDSVKYAQRIDEA-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.80
Rot. Bonds7

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

2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol (PubChem CID 118610423) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
PubChem CID118610423
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol
SMILESCOc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCO)cc23)CC1
InChIInChI=1S/C27H33FN4O2/c1-31(16-17-33)20-8-9-23-22(18-20)25(30-26(29-23)27(28)12-5-13-27)32-14-10-19(11-15-32)21-6-3-4-7-24(21)34-2/h3-4,6-9,18-19,33H,5,10-17H2,1-2H3
InChIKeyMMDSVKYAQRIDEA-UHFFFAOYSA-N
XLogP4.80
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
The IUPAC name of 2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol (CID 118610423) is 2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol is COc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCO)cc23)CC1.
What is the InChIKey of 2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
The InChIKey is MMDSVKYAQRIDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-31(16-17-33)20-8-9-23-22(18-20)25(30-26(29-23)27(28)12-5-13-27)32-14-10-19(11-15-32)21-6-3-4-7-24(21)34-2/h3-4,6-9,18-19,33H,5,10-17H2,1-2H3.
What are the key properties of 2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol?
2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol has a molecular weight of 464.59 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-fluorocyclobutyl)-4-[4-(2-methoxyphenyl)piperidin-1-yl]quinazolin-6-yl]-methylamino]ethanol is sourced from PubChem (CID 118610423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).