N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

C24H25N5O2S2 — CID 164628124

IUPACN-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCCCC5)cc4)nc23)c1
InChIInChI=1S/C24H25N5O2S2/c1-33(30,31)28-19-7-5-6-17(14-19)21-16-32-22-15-25-24(27-23(21)22)26-18-8-10-20(11-9-18)29-12-3-2-4-13-29/h5-11,14-16,28H,2-4,12-13H2,1H3,(H,25,26,27)
InChIKeyXSHDKMGTSFPWRK-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.46
Rot. Bonds6

About N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 164628124) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID164628124
Molecular FormulaC24H25N5O2S2
Molecular Weight479.63 g/mol
Exact Mass479.14
IUPAC NameN-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCCCC5)cc4)nc23)c1
InChIInChI=1S/C24H25N5O2S2/c1-33(30,31)28-19-7-5-6-17(14-19)21-16-32-22-15-25-24(27-23(21)22)26-18-8-10-20(11-9-18)29-12-3-2-4-13-29/h5-11,14-16,28H,2-4,12-13H2,1H3,(H,25,26,27)
InChIKeyXSHDKMGTSFPWRK-UHFFFAOYSA-N
XLogP5.46
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.46
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-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 164628124) is N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCCCC5)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is XSHDKMGTSFPWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-33(30,31)28-19-7-5-6-17(14-19)21-16-32-22-15-25-24(27-23(21)22)26-18-8-10-20(11-9-18)29-12-3-2-4-13-29/h5-11,14-16,28H,2-4,12-13H2,1H3,(H,25,26,27).
What are the key properties of N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-(4-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 479.63 g/mol, XLogP of 5.46, 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-piperidin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 164628124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).