N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide

C23H24N6O5S2 — CID 118555520

IUPACN-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1C#N)S(C)(=O)=O
InChIInChI=1S/C23H24N6O5S2/c1-35(30,31)29(36(2,32)33)22-8-3-17(15-18(22)16-24)21-9-10-25-23(27-21)26-19-4-6-20(7-5-19)28-11-13-34-14-12-28/h3-10,15H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyNGYSZWOKZGSHSP-UHFFFAOYSA-N
MW528.62 g/mol
LogP2.32
Rot. Bonds7

About N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide

N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide (PubChem CID 118555520) has the molecular formula C23H24N6O5S2 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide
PubChem CID118555520
Molecular FormulaC23H24N6O5S2
Molecular Weight528.62 g/mol
Exact Mass528.12
IUPAC NameN-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1C#N)S(C)(=O)=O
InChIInChI=1S/C23H24N6O5S2/c1-35(30,31)29(36(2,32)33)22-8-3-17(15-18(22)16-24)21-9-10-25-23(27-21)26-19-4-6-20(7-5-19)28-11-13-34-14-12-28/h3-10,15H,11-14H2,1-2H3,(H,25,26,27)
InChIKeyNGYSZWOKZGSHSP-UHFFFAOYSA-N
XLogP2.32
TPSA145.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide (CID 118555520) is N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1C#N)S(C)(=O)=O.
What is the InChIKey of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is NGYSZWOKZGSHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S2/c1-35(30,31)29(36(2,32)33)22-8-3-17(15-18(22)16-24)21-9-10-25-23(27-21)26-19-4-6-20(7-5-19)28-11-13-34-14-12-28/h3-10,15H,11-14H2,1-2H3,(H,25,26,27).
What are the key properties of N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide?
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 528.62 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 118555520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).