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

C23H24N6O2S2 — CID 164627080

IUPACN-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCNCC5)cc4)nc23)c1
InChIInChI=1S/C23H24N6O2S2/c1-33(30,31)28-18-4-2-3-16(13-18)20-15-32-21-14-25-23(27-22(20)21)26-17-5-7-19(8-6-17)29-11-9-24-10-12-29/h2-8,13-15,24,28H,9-12H2,1H3,(H,25,26,27)
InChIKeyMGKRFMQUFDKUBA-UHFFFAOYSA-N
MW480.62 g/mol
LogP3.88
Rot. Bonds6

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

N-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 164627080) has the molecular formula C23H24N6O2S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID164627080
Molecular FormulaC23H24N6O2S2
Molecular Weight480.62 g/mol
Exact Mass480.14
IUPAC NameN-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCNCC5)cc4)nc23)c1
InChIInChI=1S/C23H24N6O2S2/c1-33(30,31)28-18-4-2-3-16(13-18)20-15-32-21-14-25-23(27-22(20)21)26-17-5-7-19(8-6-17)29-11-9-24-10-12-29/h2-8,13-15,24,28H,9-12H2,1H3,(H,25,26,27)
InChIKeyMGKRFMQUFDKUBA-UHFFFAOYSA-N
XLogP3.88
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 53.88
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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Related Compounds

N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 90466261
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 42629191
3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]-N-methylbenzenesulfonamide
CID 90466550
4-[2-(1-methylpiperidin-4-yl)-4-(3-methylsulfonylphenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145990035
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-phenylthieno[3,2-d]pyrimidin-2-amine
CID 164609501
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164609988
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-nitrophenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164613165
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-2-ylthieno[3,2-d]pyrimidin-2-amine
CID 164616904
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-N-methylmethanesulfonamide
CID 164620447
7-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 164620981
N-[3-[2-[4-(4-hydroxypiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
CID 164623024
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine
CID 164624174

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 164627080) is N-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2csc3cnc(Nc4ccc(N5CCNCC5)cc4)nc23)c1.
What is the InChIKey of N-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is MGKRFMQUFDKUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S2/c1-33(30,31)28-18-4-2-3-16(13-18)20-15-32-21-14-25-23(27-22(20)21)26-17-5-7-19(8-6-17)29-11-9-24-10-12-29/h2-8,13-15,24,28H,9-12H2,1H3,(H,25,26,27).
What are the key properties of N-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-(4-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 480.62 g/mol, XLogP of 3.88, 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-piperazin-1-ylanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 164627080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).