N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide

C21H25N5O3S — CID 118715742

IUPACN-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide
SMILESCc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1C
InChIInChI=1S/C21H25N5O3S/c1-13-8-9-15(10-14(13)2)24-20-16-11-19(30-21(16)23-12-22-20)25-17(27)6-4-3-5-7-18(28)26-29/h8-12,29H,3-7H2,1-2H3,(H,25,27)(H,26,28)(H,22,23,24)
InChIKeyZVGOWTOAXUNEFF-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.45
Rot. Bonds9

About N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide

N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide (PubChem CID 118715742) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide
PubChem CID118715742
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide
SMILESCc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1C
InChIInChI=1S/C21H25N5O3S/c1-13-8-9-15(10-14(13)2)24-20-16-11-19(30-21(16)23-12-22-20)25-17(27)6-4-3-5-7-18(28)26-29/h8-12,29H,3-7H2,1-2H3,(H,25,27)(H,26,28)(H,22,23,24)
InChIKeyZVGOWTOAXUNEFF-UHFFFAOYSA-N
XLogP4.45
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
The IUPAC name of N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide (CID 118715742) is N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide is Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
The InChIKey is ZVGOWTOAXUNEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13-8-9-15(10-14(13)2)24-20-16-11-19(30-21(16)23-12-22-20)25-17(27)6-4-3-5-7-18(28)26-29/h8-12,29H,3-7H2,1-2H3,(H,25,27)(H,26,28)(H,22,23,24).
What are the key properties of N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide?
N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide has a molecular weight of 427.53 g/mol, XLogP of 4.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylanilino)thieno[2,3-d]pyrimidin-6-yl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 118715742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).