2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol

C28H35N5O — CID 118610326

IUPAC2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol
SMILESCN(CCO)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4N4CCC4)CC3)c2c1
InChIInChI=1S/C28H35N5O/c1-31(17-18-34)22-9-10-25-24(19-22)28(30-27(29-25)21-7-8-21)33-15-11-20(12-16-33)23-5-2-3-6-26(23)32-13-4-14-32/h2-3,5-6,9-10,19-21,34H,4,7-8,11-18H2,1H3
InChIKeyYZHBXWKLKKYIEJ-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.53
Rot. Bonds7

About 2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol

2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol (PubChem CID 118610326) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol
PubChem CID118610326
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol
SMILESCN(CCO)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4N4CCC4)CC3)c2c1
InChIInChI=1S/C28H35N5O/c1-31(17-18-34)22-9-10-25-24(19-22)28(30-27(29-25)21-7-8-21)33-15-11-20(12-16-33)23-5-2-3-6-26(23)32-13-4-14-32/h2-3,5-6,9-10,19-21,34H,4,7-8,11-18H2,1H3
InChIKeyYZHBXWKLKKYIEJ-UHFFFAOYSA-N
XLogP4.53
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol?
The IUPAC name of 2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol (CID 118610326) is 2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol is CN(CCO)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4N4CCC4)CC3)c2c1.
What is the InChIKey of 2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol?
The InChIKey is YZHBXWKLKKYIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-31(17-18-34)22-9-10-25-24(19-22)28(30-27(29-25)21-7-8-21)33-15-11-20(12-16-33)23-5-2-3-6-26(23)32-13-4-14-32/h2-3,5-6,9-10,19-21,34H,4,7-8,11-18H2,1H3.
What are the key properties of 2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol?
2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol has a molecular weight of 457.62 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]ethanol is sourced from PubChem (CID 118610326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).