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

C21H21N5O2S2 — CID 164627314

IUPACN-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCN(C)c1ccc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cc1
InChIInChI=1S/C21H21N5O2S2/c1-26(2)17-9-7-15(8-10-17)23-21-22-12-19-20(24-21)18(13-29-19)14-5-4-6-16(11-14)25-30(3,27)28/h4-13,25H,1-3H3,(H,22,23,24)
InChIKeyXXCZCTHNXMTPAU-UHFFFAOYSA-N
MW439.57 g/mol
LogP4.54
Rot. Bonds6

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

N-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 164627314) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID164627314
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC NameN-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCN(C)c1ccc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cc1
InChIInChI=1S/C21H21N5O2S2/c1-26(2)17-9-7-15(8-10-17)23-21-22-12-19-20(24-21)18(13-29-19)14-5-4-6-16(11-14)25-30(3,27)28/h4-13,25H,1-3H3,(H,22,23,24)
InChIKeyXXCZCTHNXMTPAU-UHFFFAOYSA-N
XLogP4.54
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 164627314) is N-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is CN(C)c1ccc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cc1.
What is the InChIKey of N-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is XXCZCTHNXMTPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c1-26(2)17-9-7-15(8-10-17)23-21-22-12-19-20(24-21)18(13-29-19)14-5-4-6-16(11-14)25-30(3,27)28/h4-13,25H,1-3H3,(H,22,23,24).
What are the key properties of N-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 439.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 164627314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).