[1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol

C45H53BrN10O4 — CID 162057530

IUPAC[1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
SMILESC.OCC1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1.OCC1CCN(c2nccc(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIInChI=1S/C22H24BrN5O2.C22H25N5O2.CH4/c23-18-11-24-22(27-9-7-15(14-29)8-10-27)26-21(18)30-17-12-28(13-17)20-6-5-16-3-1-2-4-19(16)25-20;28-15-16-8-11-26(12-9-16)22-23-10-7-21(25-22)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)24-20;/h1-6,11,15,17,29H,7-10,12-14H2;1-7,10,16,18,28H,8-9,11-15H2;1H4
InChIKeyYZJQPLDSODAHTH-UHFFFAOYSA-N
MW877.89 g/mol
LogP6.40
Rot. Bonds10

About [1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol

[1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol (PubChem CID 162057530) has the molecular formula C45H53BrN10O4 and a molecular weight of 877.89 g/mol. Its IUPAC name is [1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
PubChem CID162057530
Molecular FormulaC45H53BrN10O4
Molecular Weight877.89 g/mol
Exact Mass876.34
IUPAC Name[1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol
SMILESC.OCC1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1.OCC1CCN(c2nccc(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1
InChIInChI=1S/C22H24BrN5O2.C22H25N5O2.CH4/c23-18-11-24-22(27-9-7-15(14-29)8-10-27)26-21(18)30-17-12-28(13-17)20-6-5-16-3-1-2-4-19(16)25-20;28-15-16-8-11-26(12-9-16)22-23-10-7-21(25-22)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)24-20;/h1-6,11,15,17,29H,7-10,12-14H2;1-7,10,16,18,28H,8-9,11-15H2;1H4
InChIKeyYZJQPLDSODAHTH-UHFFFAOYSA-N
XLogP6.40
TPSA149.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.89
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol (CID 162057530) is [1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol is C.OCC1CCN(c2ncc(Br)c(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1.OCC1CCN(c2nccc(OC3CN(c4ccc5ccccc5n4)C3)n2)CC1.
What is the InChIKey of [1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
The InChIKey is YZJQPLDSODAHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2.C22H25N5O2.CH4/c23-18-11-24-22(27-9-7-15(14-29)8-10-27)26-21(18)30-17-12-28(13-17)20-6-5-16-3-1-2-4-19(16)25-20;28-15-16-8-11-26(12-9-16)22-23-10-7-21(25-22)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)24-20;/h1-6,11,15,17,29H,7-10,12-14H2;1-7,10,16,18,28H,8-9,11-15H2;1H4.
What are the key properties of [1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol?
[1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol has a molecular weight of 877.89 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol;methane;[1-[4-(1-quinolin-2-ylazetidin-3-yl)oxypyrimidin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 162057530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).