1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea

C23H23IN7O3P — CID 167209468

IUPAC1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3c(ncn3PI)n2)cc1
InChIInChI=1S/C23H23IN7O3P/c24-35-31-14-25-21-19(31)22(30-9-11-34-12-10-30)29-20(28-21)16-3-7-18(8-4-16)27-23(33)26-17-5-1-15(13-32)2-6-17/h1-8,14,32,35H,9-13H2,(H2,26,27,33)
InChIKeyVDAWEVGWFWDBSA-UHFFFAOYSA-N
MW603.36 g/mol
LogP4.26
Rot. Bonds6

About 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea

1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea (PubChem CID 167209468) has the molecular formula C23H23IN7O3P and a molecular weight of 603.36 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea
PubChem CID167209468
Molecular FormulaC23H23IN7O3P
Molecular Weight603.36 g/mol
Exact Mass603.06
IUPAC Name1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea
SMILESO=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3c(ncn3PI)n2)cc1
InChIInChI=1S/C23H23IN7O3P/c24-35-31-14-25-21-19(31)22(30-9-11-34-12-10-30)29-20(28-21)16-3-7-18(8-4-16)27-23(33)26-17-5-1-15(13-32)2-6-17/h1-8,14,32,35H,9-13H2,(H2,26,27,33)
InChIKeyVDAWEVGWFWDBSA-UHFFFAOYSA-N
XLogP4.26
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.36
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea
CID 159675177
1-ethyl-3-[4-(4-morpholin-4-yl-5,6,7,8-tetrahydroquinazolin-2-yl)phenyl]urea
CID 91294724
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 67297298
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
ethyl 5-ethoxy-2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 70975255
5-ethoxy-6-morpholin-4-yl-2-[4-(propan-2-ylcarbamoylamino)phenyl]pyrimidine-4-carboxylic acid
CID 122614590
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
CID 70975031
1-[4-(5-fluoro-4-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(hydroxymethyl)phenyl]propan-2-one
CID 163576990
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(2-pyridin-2-ylacetyl)phenyl]urea
CID 44516955
ethyl 5-ethoxy-6-morpholin-4-yl-2-[4-[(4-sulfamoylphenyl)carbamoylamino]phenyl]pyrimidine-4-carboxylate
CID 67298185
1-[4-(methanesulfonamido)phenyl]-3-[4-(7-morpholin-4-yl-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]urea
CID 68639445

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea (CID 167209468) is 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea is O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)c3c(ncn3PI)n2)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea?
The InChIKey is VDAWEVGWFWDBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23IN7O3P/c24-35-31-14-25-21-19(31)22(30-9-11-34-12-10-30)29-20(28-21)16-3-7-18(8-4-16)27-23(33)26-17-5-1-15(13-32)2-6-17/h1-8,14,32,35H,9-13H2,(H2,26,27,33).
What are the key properties of 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea?
1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea has a molecular weight of 603.36 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]-3-[4-(7-iodophosphanyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea is sourced from PubChem (CID 167209468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).