2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde

C26H33N5O4 — CID 167296713

IUPAC2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde
SMILESCc1nccc(OC2CCC(Oc3cc(N4CC5CC(C4)O5)cc(/N=C/C=O)c3N(C)C)CC2)n1
InChIInChI=1S/C26H33N5O4/c1-17-27-9-8-25(29-17)35-20-6-4-19(5-7-20)34-24-13-18(31-15-21-14-22(16-31)33-21)12-23(28-10-11-32)26(24)30(2)3/h8-13,19-22H,4-7,14-16H2,1-3H3/b28-10+
InChIKeyDAYZMAKKTWCMHI-ORBVJSQLSA-N
MW479.58 g/mol
LogP3.50
Rot. Bonds8

About 2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde

2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde (PubChem CID 167296713) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde.

Molecular Properties

Compound Name2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde
PubChem CID167296713
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde
SMILESCc1nccc(OC2CCC(Oc3cc(N4CC5CC(C4)O5)cc(/N=C/C=O)c3N(C)C)CC2)n1
InChIInChI=1S/C26H33N5O4/c1-17-27-9-8-25(29-17)35-20-6-4-19(5-7-20)34-24-13-18(31-15-21-14-22(16-31)33-21)12-23(28-10-11-32)26(24)30(2)3/h8-13,19-22H,4-7,14-16H2,1-3H3/b28-10+
InChIKeyDAYZMAKKTWCMHI-ORBVJSQLSA-N
XLogP3.50
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde?
The IUPAC name of 2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde (CID 167296713) is 2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde.
What is the SMILES notation for 2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde?
The canonical SMILES for 2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde is Cc1nccc(OC2CCC(Oc3cc(N4CC5CC(C4)O5)cc(/N=C/C=O)c3N(C)C)CC2)n1.
What is the InChIKey of 2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde?
The InChIKey is DAYZMAKKTWCMHI-ORBVJSQLSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-17-27-9-8-25(29-17)35-20-6-4-19(5-7-20)34-24-13-18(31-15-21-14-22(16-31)33-21)12-23(28-10-11-32)26(24)30(2)3/h8-13,19-22H,4-7,14-16H2,1-3H3/b28-10+.
What are the key properties of 2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde?
2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde has a molecular weight of 479.58 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-3-[4-(2-methylpyrimidin-4-yl)oxycyclohexyl]oxy-5-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]iminoacetaldehyde is sourced from PubChem (CID 167296713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).