[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol

C26H38ClN5O2 — CID 70929230

IUPAC[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(O)NCCC1CNC1
InChIInChI=1S/C26H38ClN5O2/c1-18-12-23(13-19(2)24(18)25(33)29-8-5-21-14-28-15-21)34-11-3-4-20-6-9-32(10-7-20)26-30-16-22(27)17-31-26/h12-13,16-17,20-21,25,28-29,33H,3-11,14-15H2,1-2H3
InChIKeyVRVZUIXQLNQPPR-UHFFFAOYSA-N
MW488.08 g/mol
LogP4.01
Rot. Bonds11

About [2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol

[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol (PubChem CID 70929230) has the molecular formula C26H38ClN5O2 and a molecular weight of 488.08 g/mol. Its IUPAC name is [2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol.

Molecular Properties

Compound Name[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
PubChem CID70929230
Molecular FormulaC26H38ClN5O2
Molecular Weight488.08 g/mol
Exact Mass487.27
IUPAC Name[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(O)NCCC1CNC1
InChIInChI=1S/C26H38ClN5O2/c1-18-12-23(13-19(2)24(18)25(33)29-8-5-21-14-28-15-21)34-11-3-4-20-6-9-32(10-7-20)26-30-16-22(27)17-31-26/h12-13,16-17,20-21,25,28-29,33H,3-11,14-15H2,1-2H3
InChIKeyVRVZUIXQLNQPPR-UHFFFAOYSA-N
XLogP4.01
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.08
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
The IUPAC name of [2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol (CID 70929230) is [2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol.
What is the SMILES notation for [2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
The canonical SMILES for [2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol is Cc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(O)NCCC1CNC1.
What is the InChIKey of [2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
The InChIKey is VRVZUIXQLNQPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN5O2/c1-18-12-23(13-19(2)24(18)25(33)29-8-5-21-14-28-15-21)34-11-3-4-20-6-9-32(10-7-20)26-30-16-22(27)17-31-26/h12-13,16-17,20-21,25,28-29,33H,3-11,14-15H2,1-2H3.
What are the key properties of [2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol?
[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol has a molecular weight of 488.08 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol is sourced from PubChem (CID 70929230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).