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

C32H29N9O3S — CID 86764626

IUPAC4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4nc5ccccc5s4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C32H29N9O3S/c1-38(2)17-7-12-26(42)39(3)22-8-6-9-23(18-22)41-29-27(28(33)34-19-35-29)40(32(41)44)21-15-13-20(14-16-21)30(43)37-31-36-24-10-4-5-11-25(24)45-31/h4-16,18-19H,17H2,1-3H3,(H2,33,34,35)(H,36,37,43)/b12-7+
InChIKeyVNJSHDLSCDPSJB-KPKJPENVSA-N
MW619.71 g/mol
LogP4.10
Rot. Bonds8

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

4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide (PubChem CID 86764626) has the molecular formula C32H29N9O3S and a molecular weight of 619.71 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide
PubChem CID86764626
Molecular FormulaC32H29N9O3S
Molecular Weight619.71 g/mol
Exact Mass619.21
IUPAC Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4nc5ccccc5s4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C32H29N9O3S/c1-38(2)17-7-12-26(42)39(3)22-8-6-9-23(18-22)41-29-27(28(33)34-19-35-29)40(32(41)44)21-15-13-20(14-16-21)30(43)37-31-36-24-10-4-5-11-25(24)45-31/h4-16,18-19H,17H2,1-3H3,(H2,33,34,35)(H,36,37,43)/b12-7+
InChIKeyVNJSHDLSCDPSJB-KPKJPENVSA-N
XLogP4.10
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.71
LogP ≤ 54.10
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-(1,3-benzothiazol-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-(1,3-benzothiazol-2-yl)benzamide (CID 86764626) is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-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-(1,3-benzothiazol-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-(1,3-benzothiazol-2-yl)benzamide is CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4nc5ccccc5s4)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide?
The InChIKey is VNJSHDLSCDPSJB-KPKJPENVSA-N. The full InChI is InChI=1S/C32H29N9O3S/c1-38(2)17-7-12-26(42)39(3)22-8-6-9-23(18-22)41-29-27(28(33)34-19-35-29)40(32(41)44)21-15-13-20(14-16-21)30(43)37-31-36-24-10-4-5-11-25(24)45-31/h4-16,18-19H,17H2,1-3H3,(H2,33,34,35)(H,36,37,43)/b12-7+.
What are the key properties of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide?
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(1,3-benzothiazol-2-yl)benzamide has a molecular weight of 619.71 g/mol, XLogP of 4.10, 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-(1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 86764626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).