6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine

C22H28N6O2S2 — CID 139987613

IUPAC6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(C=NNc3ncnc4sc(C(C)(C)C)cc34)cc2)CC1
InChIInChI=1S/C22H28N6O2S2/c1-22(2,3)19-13-18-20(23-15-24-21(18)31-19)26-25-14-16-5-7-17(8-6-16)32(29,30)28-11-9-27(4)10-12-28/h5-8,13-15H,9-12H2,1-4H3,(H,23,24,26)
InChIKeyYQNILUODYZIUPJ-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.37
Rot. Bonds5

About 6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine

6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 139987613) has the molecular formula C22H28N6O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine
PubChem CID139987613
Molecular FormulaC22H28N6O2S2
Molecular Weight472.64 g/mol
Exact Mass472.17
IUPAC Name6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(C=NNc3ncnc4sc(C(C)(C)C)cc34)cc2)CC1
InChIInChI=1S/C22H28N6O2S2/c1-22(2,3)19-13-18-20(23-15-24-21(18)31-19)26-25-14-16-5-7-17(8-6-16)32(29,30)28-11-9-27(4)10-12-28/h5-8,13-15H,9-12H2,1-4H3,(H,23,24,26)
InChIKeyYQNILUODYZIUPJ-UHFFFAOYSA-N
XLogP3.37
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine (CID 139987613) is 6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine is CN1CCN(S(=O)(=O)c2ccc(C=NNc3ncnc4sc(C(C)(C)C)cc34)cc2)CC1.
What is the InChIKey of 6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YQNILUODYZIUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S2/c1-22(2,3)19-13-18-20(23-15-24-21(18)31-19)26-25-14-16-5-7-17(8-6-16)32(29,30)28-11-9-27(4)10-12-28/h5-8,13-15H,9-12H2,1-4H3,(H,23,24,26).
What are the key properties of 6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 472.64 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139987613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).