[2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol

C50H47N5O4 — CID 67862082

IUPAC[2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol
SMILESCCCC(OC(c1ccccc1)(c1ccccc1)c1ccc(OC)c(CO)c1)n1cnc2cnc(NC(c3ccccc3)(c3ccccc3)c3ccccc3OC)nc21
InChIInChI=1S/C50H47N5O4/c1-4-19-46(59-50(39-24-13-7-14-25-39,40-26-15-8-16-27-40)41-30-31-44(57-2)36(32-41)34-56)55-35-52-43-33-51-48(53-47(43)55)54-49(37-20-9-5-10-21-37,38-22-11-6-12-23-38)42-28-17-18-29-45(42)58-3/h5-18,20-33,35,46,56H,4,19,34H2,1-3H3,(H,51,53,54)
InChIKeyUPPABXMGKQTCJH-UHFFFAOYSA-N
MW781.96 g/mol
LogP10.05
Rot. Bonds16

About [2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol

[2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol (PubChem CID 67862082) has the molecular formula C50H47N5O4 and a molecular weight of 781.96 g/mol. Its IUPAC name is [2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol
PubChem CID67862082
Molecular FormulaC50H47N5O4
Molecular Weight781.96 g/mol
Exact Mass781.36
IUPAC Name[2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol
SMILESCCCC(OC(c1ccccc1)(c1ccccc1)c1ccc(OC)c(CO)c1)n1cnc2cnc(NC(c3ccccc3)(c3ccccc3)c3ccccc3OC)nc21
InChIInChI=1S/C50H47N5O4/c1-4-19-46(59-50(39-24-13-7-14-25-39,40-26-15-8-16-27-40)41-30-31-44(57-2)36(32-41)34-56)55-35-52-43-33-51-48(53-47(43)55)54-49(37-20-9-5-10-21-37,38-22-11-6-12-23-38)42-28-17-18-29-45(42)58-3/h5-18,20-33,35,46,56H,4,19,34H2,1-3H3,(H,51,53,54)
InChIKeyUPPABXMGKQTCJH-UHFFFAOYSA-N
XLogP10.05
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol?
The IUPAC name of [2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol (CID 67862082) is [2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol.
What is the SMILES notation for [2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol?
The canonical SMILES for [2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol is CCCC(OC(c1ccccc1)(c1ccccc1)c1ccc(OC)c(CO)c1)n1cnc2cnc(NC(c3ccccc3)(c3ccccc3)c3ccccc3OC)nc21.
What is the InChIKey of [2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol?
The InChIKey is UPPABXMGKQTCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H47N5O4/c1-4-19-46(59-50(39-24-13-7-14-25-39,40-26-15-8-16-27-40)41-30-31-44(57-2)36(32-41)34-56)55-35-52-43-33-51-48(53-47(43)55)54-49(37-20-9-5-10-21-37,38-22-11-6-12-23-38)42-28-17-18-29-45(42)58-3/h5-18,20-33,35,46,56H,4,19,34H2,1-3H3,(H,51,53,54).
What are the key properties of [2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol?
[2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol has a molecular weight of 781.96 g/mol, XLogP of 10.05, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[1-[2-[[(2-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butoxy-diphenylmethyl]phenyl]methanol is sourced from PubChem (CID 67862082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).