4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C28H25N9O3S — CID 121403099

IUPAC4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(NC(=O)C#CCN(C)C)c4)c4ncnc(N)c43)cc2)s1
InChIInChI=1S/C28H25N9O3S/c1-17-15-30-27(41-17)34-26(39)18-9-11-20(12-10-18)36-23-24(29)31-16-32-25(23)37(28(36)40)21-7-4-6-19(14-21)33-22(38)8-5-13-35(2)3/h4,6-7,9-12,14-16H,13H2,1-3H3,(H,33,38)(H2,29,31,32)(H,30,34,39)
InChIKeyYZDSNNPYPWHWCA-UHFFFAOYSA-N
MW567.64 g/mol
LogP2.67
Rot. Bonds6

About 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 121403099) has the molecular formula C28H25N9O3S and a molecular weight of 567.64 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID121403099
Molecular FormulaC28H25N9O3S
Molecular Weight567.64 g/mol
Exact Mass567.18
IUPAC Name4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(NC(=O)C#CCN(C)C)c4)c4ncnc(N)c43)cc2)s1
InChIInChI=1S/C28H25N9O3S/c1-17-15-30-27(41-17)34-26(39)18-9-11-20(12-10-18)36-23-24(29)31-16-32-25(23)37(28(36)40)21-7-4-6-19(14-21)33-22(38)8-5-13-35(2)3/h4,6-7,9-12,14-16H,13H2,1-3H3,(H,33,38)(H2,29,31,32)(H,30,34,39)
InChIKeyYZDSNNPYPWHWCA-UHFFFAOYSA-N
XLogP2.67
TPSA153.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.64
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 121403099) is 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(NC(=O)C#CCN(C)C)c4)c4ncnc(N)c43)cc2)s1.
What is the InChIKey of 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is YZDSNNPYPWHWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O3S/c1-17-15-30-27(41-17)34-26(39)18-9-11-20(12-10-18)36-23-24(29)31-16-32-25(23)37(28(36)40)21-7-4-6-19(14-21)33-22(38)8-5-13-35(2)3/h4,6-7,9-12,14-16H,13H2,1-3H3,(H,33,38)(H2,29,31,32)(H,30,34,39).
What are the key properties of 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 567.64 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 121403099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).