N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C19H20ClN5O4S — CID 58236344

IUPACN-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCCO)c2)ncc1Cl
InChIInChI=1S/C19H20ClN5O4S/c1-30(27,28)25-17-8-3-2-7-16(17)23-18-15(20)12-21-19(24-18)22-13-5-4-6-14(11-13)29-10-9-26/h2-8,11-12,25-26H,9-10H2,1H3,(H2,21,22,23,24)
InChIKeyVLLAYLFCQXCCRX-UHFFFAOYSA-N
MW449.92 g/mol
LogP3.36
Rot. Bonds9

About N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 58236344) has the molecular formula C19H20ClN5O4S and a molecular weight of 449.92 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID58236344
Molecular FormulaC19H20ClN5O4S
Molecular Weight449.92 g/mol
Exact Mass449.09
IUPAC NameN-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCCO)c2)ncc1Cl
InChIInChI=1S/C19H20ClN5O4S/c1-30(27,28)25-17-8-3-2-7-16(17)23-18-15(20)12-21-19(24-18)22-13-5-4-6-14(11-13)29-10-9-26/h2-8,11-12,25-26H,9-10H2,1H3,(H2,21,22,23,24)
InChIKeyVLLAYLFCQXCCRX-UHFFFAOYSA-N
XLogP3.36
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
CID 66884643
[1-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]-2-(ethylamino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66886013
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846
N-[2-[[5-chloro-2-[3,4-dimethoxy-5-(2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236448
ethyl 6-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2-methyl-1H-indole-3-carboxylate
CID 154640741
N-[2-[[5-chloro-2-[3-[3-[ethyl(methyl)amino]propoxy]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 167134281
5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 143861932
2-[8-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethyl acetate
CID 67264479
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-methylbenzamide
CID 46946401
5-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-2,4-difluoro-N-methylbenzamide
CID 46947397

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 58236344) is N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCCO)c2)ncc1Cl.
What is the InChIKey of N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is VLLAYLFCQXCCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4S/c1-30(27,28)25-17-8-3-2-7-16(17)23-18-15(20)12-21-19(24-18)22-13-5-4-6-14(11-13)29-10-9-26/h2-8,11-12,25-26H,9-10H2,1H3,(H2,21,22,23,24).
What are the key properties of N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 449.92 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 58236344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).