2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

C24H23ClN4O4S — CID 59453270

IUPAC2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESO=S(=O)(CC1CC1)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1
InChIInChI=1S/C24H23ClN4O4S/c25-20-12-17(28-24-23-21(26-15-27-24)8-9-29(23)10-11-30)6-7-22(20)33-18-2-1-3-19(13-18)34(31,32)14-16-4-5-16/h1-3,6-9,12-13,15-16,30H,4-5,10-11,14H2,(H,26,27,28)
InChIKeyBWQMZIGYFNCFLE-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.80
Rot. Bonds9

About 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 59453270) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
PubChem CID59453270
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESO=S(=O)(CC1CC1)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1
InChIInChI=1S/C24H23ClN4O4S/c25-20-12-17(28-24-23-21(26-15-27-24)8-9-29(23)10-11-30)6-7-22(20)33-18-2-1-3-19(13-18)34(31,32)14-16-4-5-16/h1-3,6-9,12-13,15-16,30H,4-5,10-11,14H2,(H,26,27,28)
InChIKeyBWQMZIGYFNCFLE-UHFFFAOYSA-N
XLogP4.80
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol with MolForge

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Related Compounds

N-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methyl-2-methylsulfonylpropanamide
CID 59453289
tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid
CID 68669788
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-1-(cyclopropylmethyl)-3H-indol-2-one
CID 68660878
[3-[2-chloro-4-[[5-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]phenyl]urea
CID 90985319
tert-butyl-[2-[4-[3-chloro-4-[3-(cyclopropylmethoxy)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]carbamic acid
CID 68669726
methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
CID 59484811
5-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
N-[3-chloro-4-(3-chlorophenoxy)phenyl]-5-[2-(methylamino)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
CID 68612339
4-[2-chloro-4-[[5-(2-hydroxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenoxy]-2H-isoindol-1-ol
CID 91278284
[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
N-[2-[4-[3-chloro-4-[3-(1-fluoroethenyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 91275759
5-(3-aminopropyl)-N-[3-chloro-4-[3-(trifluoromethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 86626253

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The IUPAC name of 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 59453270) is 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is O=S(=O)(CC1CC1)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1.
What is the InChIKey of 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The InChIKey is BWQMZIGYFNCFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c25-20-12-17(28-24-23-21(26-15-27-24)8-9-29(23)10-11-30)6-7-22(20)33-18-2-1-3-19(13-18)34(31,32)14-16-4-5-16/h1-3,6-9,12-13,15-16,30H,4-5,10-11,14H2,(H,26,27,28).
What are the key properties of 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 498.99 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 59453270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).