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

C19H18ClN5O5S — CID 66884644

IUPAC2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCC(=O)O)c2)ncc1Cl
InChIInChI=1S/C19H18ClN5O5S/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)
InChIKeyMDEAIXFYRVQVFN-UHFFFAOYSA-N
MW463.90 g/mol
LogP3.45
Rot. Bonds9

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

2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid (PubChem CID 66884644) has the molecular formula C19H18ClN5O5S and a molecular weight of 463.90 g/mol. Its IUPAC name is 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
PubChem CID66884644
Molecular FormulaC19H18ClN5O5S
Molecular Weight463.90 g/mol
Exact Mass463.07
IUPAC Name2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCC(=O)O)c2)ncc1Cl
InChIInChI=1S/C19H18ClN5O5S/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)
InChIKeyMDEAIXFYRVQVFN-UHFFFAOYSA-N
XLogP3.45
TPSA142.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid (CID 66884644) is 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid is CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCC(=O)O)c2)ncc1Cl.
What is the InChIKey of 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid?
The InChIKey is MDEAIXFYRVQVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O5S/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).
What are the key properties of 2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid?
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid has a molecular weight of 463.90 g/mol, XLogP of 3.45, 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 is sourced from PubChem (CID 66884644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).