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

C27H33N5O — CID 130356430

IUPAC[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol
SMILESCN(CO)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4N4CCC4)CC3)c2c1
InChIInChI=1S/C27H33N5O/c1-30(18-33)21-9-10-24-23(17-21)27(29-26(28-24)20-7-8-20)32-15-11-19(12-16-32)22-5-2-3-6-25(22)31-13-4-14-31/h2-3,5-6,9-10,17,19-20,33H,4,7-8,11-16,18H2,1H3
InChIKeyOBTLIHHEJJGMDE-UHFFFAOYSA-N
MW443.60 g/mol
LogP4.49
Rot. Bonds6

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

[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol (PubChem CID 130356430) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is [[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol.

Molecular Properties

Compound Name[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol
PubChem CID130356430
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol
SMILESCN(CO)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4N4CCC4)CC3)c2c1
InChIInChI=1S/C27H33N5O/c1-30(18-33)21-9-10-24-23(17-21)27(29-26(28-24)20-7-8-20)32-15-11-19(12-16-32)22-5-2-3-6-25(22)31-13-4-14-31/h2-3,5-6,9-10,17,19-20,33H,4,7-8,11-16,18H2,1H3
InChIKeyOBTLIHHEJJGMDE-UHFFFAOYSA-N
XLogP4.49
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol?
The IUPAC name of [[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol (CID 130356430) is [[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol.
What is the SMILES notation for [[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol?
The canonical SMILES for [[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol is CN(CO)c1ccc2nc(C3CC3)nc(N3CCC(c4ccccc4N4CCC4)CC3)c2c1.
What is the InChIKey of [[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol?
The InChIKey is OBTLIHHEJJGMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O/c1-30(18-33)21-9-10-24-23(17-21)27(29-26(28-24)20-7-8-20)32-15-11-19(12-16-32)22-5-2-3-6-25(22)31-13-4-14-31/h2-3,5-6,9-10,17,19-20,33H,4,7-8,11-16,18H2,1H3.
What are the key properties of [[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol?
[[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol has a molecular weight of 443.60 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-[2-(azetidin-1-yl)phenyl]piperidin-1-yl]-2-cyclopropylquinazolin-6-yl]-methylamino]methanol is sourced from PubChem (CID 130356430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).