2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride

C19H19Cl2N5O5S — CID 66884643

IUPAC2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCC(=O)O)c2)ncc1Cl.Cl
InChIInChI=1S/C19H18ClN5O5S.ClH/c1-31(28,29)25-16-8-3-2-7-15(16)23-18-14(20)10-21-19(24-18)22-12-5-4-6-13(9-12)30-11-17(26)27;/h2-10,25H,11H2,1H3,(H,26,27)(H2,21,22,23,24);1H
InChIKeyMNJWUCDJOSAXNM-UHFFFAOYSA-N
MW500.36 g/mol
LogP3.87
Rot. Bonds9

About 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride

2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride (PubChem CID 66884643) has the molecular formula C19H19Cl2N5O5S and a molecular weight of 500.36 g/mol. Its IUPAC name is 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
PubChem CID66884643
Molecular FormulaC19H19Cl2N5O5S
Molecular Weight500.36 g/mol
Exact Mass499.05
IUPAC Name2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCC(=O)O)c2)ncc1Cl.Cl
InChIInChI=1S/C19H18ClN5O5S.ClH/c1-31(28,29)25-16-8-3-2-7-15(16)23-18-14(20)10-21-19(24-18)22-12-5-4-6-13(9-12)30-11-17(26)27;/h2-10,25H,11H2,1H3,(H,26,27)(H2,21,22,23,24);1H
InChIKeyMNJWUCDJOSAXNM-UHFFFAOYSA-N
XLogP3.87
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride (CID 66884643) is 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride is CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCC(=O)O)c2)ncc1Cl.Cl.
What is the InChIKey of 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride?
The InChIKey is MNJWUCDJOSAXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O5S.ClH/c1-31(28,29)25-16-8-3-2-7-15(16)23-18-14(20)10-21-19(24-18)22-12-5-4-6-13(9-12)30-11-17(26)27;/h2-10,25H,11H2,1H3,(H,26,27)(H2,21,22,23,24);1H.
What are the key properties of 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride?
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride has a molecular weight of 500.36 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 66884643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).