N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

C23H23N5O3S2 — CID 42629191

IUPACN-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C23H23N5O3S2/c1-33(29,30)27-18-4-2-3-16(13-18)20-15-32-21-14-24-23(26-22(20)21)25-17-5-7-19(8-6-17)28-9-11-31-12-10-28/h2-8,13-15,27H,9-12H2,1H3,(H,24,25,26)
InChIKeyQYHLZBUMTADYQI-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.31
Rot. Bonds6

About N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 42629191) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID42629191
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC NameN-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C23H23N5O3S2/c1-33(29,30)27-18-4-2-3-16(13-18)20-15-32-21-14-24-23(26-22(20)21)25-17-5-7-19(8-6-17)28-9-11-31-12-10-28/h2-8,13-15,27H,9-12H2,1H3,(H,24,25,26)
InChIKeyQYHLZBUMTADYQI-UHFFFAOYSA-N
XLogP4.31
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 42629191) is N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is QYHLZBUMTADYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-33(29,30)27-18-4-2-3-16(13-18)20-15-32-21-14-24-23(26-22(20)21)25-17-5-7-19(8-6-17)28-9-11-31-12-10-28/h2-8,13-15,27H,9-12H2,1H3,(H,24,25,26).
What are the key properties of N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 481.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 42629191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).