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

C24H25N5O3S2 — CID 164623024

IUPACN-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCC(O)CC5)cc4)nc23)c1
InChIInChI=1S/C24H25N5O3S2/c1-34(31,32)28-18-4-2-3-16(13-18)21-15-33-22-14-25-24(27-23(21)22)26-17-5-7-19(8-6-17)29-11-9-20(30)10-12-29/h2-8,13-15,20,28,30H,9-12H2,1H3,(H,25,26,27)
InChIKeyALPFCWGUOITKJF-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.43
Rot. Bonds6

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

N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 164623024) has the molecular formula C24H25N5O3S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID164623024
Molecular FormulaC24H25N5O3S2
Molecular Weight495.63 g/mol
Exact Mass495.14
IUPAC NameN-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCC(O)CC5)cc4)nc23)c1
InChIInChI=1S/C24H25N5O3S2/c1-34(31,32)28-18-4-2-3-16(13-18)21-15-33-22-14-25-24(27-23(21)22)26-17-5-7-19(8-6-17)29-11-9-20(30)10-12-29/h2-8,13-15,20,28,30H,9-12H2,1H3,(H,25,26,27)
InChIKeyALPFCWGUOITKJF-UHFFFAOYSA-N
XLogP4.43
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.43
H-Bond Donors ≤ 53
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-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 164623024) is N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCC(O)CC5)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is ALPFCWGUOITKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S2/c1-34(31,32)28-18-4-2-3-16(13-18)21-15-33-22-14-25-24(27-23(21)22)26-17-5-7-19(8-6-17)29-11-9-20(30)10-12-29/h2-8,13-15,20,28,30H,9-12H2,1H3,(H,25,26,27).
What are the key properties of N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 495.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 164623024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).