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

C29H29N9O3S — CID 86764303

IUPAC4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)s1
InChIInChI=1S/C29H29N9O3S/c1-18-16-31-28(42-18)34-27(40)19-10-12-20(13-11-19)37-24-25(30)32-17-33-26(24)38(29(37)41)22-8-5-7-21(15-22)36(4)23(39)9-6-14-35(2)3/h5-13,15-17H,14H2,1-4H3,(H2,30,32,33)(H,31,34,40)/b9-6+
InChIKeyWIWXQCBIUNESPC-RMKNXTFCSA-N
MW583.68 g/mol
LogP3.25
Rot. Bonds8

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

4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 86764303) has the molecular formula C29H29N9O3S and a molecular weight of 583.68 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID86764303
Molecular FormulaC29H29N9O3S
Molecular Weight583.68 g/mol
Exact Mass583.21
IUPAC Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)s1
InChIInChI=1S/C29H29N9O3S/c1-18-16-31-28(42-18)34-27(40)19-10-12-20(13-11-19)37-24-25(30)32-17-33-26(24)38(29(37)41)22-8-5-7-21(15-22)36(4)23(39)9-6-14-35(2)3/h5-13,15-17H,14H2,1-4H3,(H2,30,32,33)(H,31,34,40)/b9-6+
InChIKeyWIWXQCBIUNESPC-RMKNXTFCSA-N
XLogP3.25
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 86764303) is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]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-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)s1.
What is the InChIKey of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is WIWXQCBIUNESPC-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H29N9O3S/c1-18-16-31-28(42-18)34-27(40)19-10-12-20(13-11-19)37-24-25(30)32-17-33-26(24)38(29(37)41)22-8-5-7-21(15-22)36(4)23(39)9-6-14-35(2)3/h5-13,15-17H,14H2,1-4H3,(H2,30,32,33)(H,31,34,40)/b9-6+.
What are the key properties of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 583.68 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 86764303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).