[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea

C23H23ClN6O4 — CID 90985319

IUPAC[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea
SMILESNC(=O)Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1
InChIInChI=1S/C23H23ClN6O4/c24-18-13-16(4-5-20(18)34-17-3-1-2-15(12-17)29-23(25)32)28-22-21-19(26-14-27-22)6-7-30(21)8-10-33-11-9-31/h1-7,12-14,31H,8-11H2,(H3,25,29,32)(H,26,27,28)
InChIKeySGFXRENKZCDHOG-UHFFFAOYSA-N
MW482.93 g/mol
LogP4.12
Rot. Bonds10

About [3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea

[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea (PubChem CID 90985319) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is [3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea.

Molecular Properties

Compound Name[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea
PubChem CID90985319
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Name[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea
SMILESNC(=O)Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1
InChIInChI=1S/C23H23ClN6O4/c24-18-13-16(4-5-20(18)34-17-3-1-2-15(12-17)29-23(25)32)28-22-21-19(26-14-27-22)6-7-30(21)8-10-33-11-9-31/h1-7,12-14,31H,8-11H2,(H3,25,29,32)(H,26,27,28)
InChIKeySGFXRENKZCDHOG-UHFFFAOYSA-N
XLogP4.12
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 59453312
[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]-piperidin-1-ylmethanone;hydrochloride
CID 68668759
2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-methoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol
CID 59453196
2-[2-[4-[4-[3-[(Z)-C-tert-butyl-N-ethoxycarbonimidoyl]phenoxy]-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethanol;hydrochloride
CID 87535971
5-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
ethyl 2-[2-[4-[4-(3-aminophenoxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]benzoate
CID 69159060
2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
CID 59453270
N-[2-[2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]methanesulfonamide
CID 163751834
N-[3-chloro-4-[3-(1,1-difluoroprop-2-enyl)phenoxy]phenyl]-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 91179139
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 67520384
3-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]propane-1,2-diol;hydrochloride
CID 67520502
2-[2-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethoxy]ethyl]isoindole-1,3-dione;hydrochloride
CID 162313792

Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea?
The IUPAC name of [3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea (CID 90985319) is [3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea.
What is the SMILES notation for [3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea?
The canonical SMILES for [3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea is NC(=O)Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1.
What is the InChIKey of [3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea?
The InChIKey is SGFXRENKZCDHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c24-18-13-16(4-5-20(18)34-17-3-1-2-15(12-17)29-23(25)32)28-22-21-19(26-14-27-22)6-7-30(21)8-10-33-11-9-31/h1-7,12-14,31H,8-11H2,(H3,25,29,32)(H,26,27,28).
What are the key properties of [3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea?
[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea has a molecular weight of 482.93 g/mol, XLogP of 4.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea is sourced from PubChem (CID 90985319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).