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

C31H31N9O3 — CID 86764519

IUPAC4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C31H31N9O3/c1-20-14-15-33-25(17-20)36-30(42)21-10-12-22(13-11-21)39-27-28(32)34-19-35-29(27)40(31(39)43)24-8-5-7-23(18-24)38(4)26(41)9-6-16-37(2)3/h5-15,17-19H,16H2,1-4H3,(H2,32,34,35)(H,33,36,42)/b9-6+
InChIKeyIKJJKXLRVISBSS-RMKNXTFCSA-N
MW577.65 g/mol
LogP3.19
Rot. Bonds8

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

4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 86764519) has the molecular formula C31H31N9O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide
PubChem CID86764519
Molecular FormulaC31H31N9O3
Molecular Weight577.65 g/mol
Exact Mass577.25
IUPAC Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide
SMILESCc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1
InChIInChI=1S/C31H31N9O3/c1-20-14-15-33-25(17-20)36-30(42)21-10-12-22(13-11-21)39-27-28(32)34-19-35-29(27)40(31(39)43)24-8-5-7-23(18-24)38(4)26(41)9-6-16-37(2)3/h5-15,17-19H,16H2,1-4H3,(H2,32,34,35)(H,33,36,42)/b9-6+
InChIKeyIKJJKXLRVISBSS-RMKNXTFCSA-N
XLogP3.19
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(4-methyl-2-pyridinyl)benzamide?
The IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 86764519) is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)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-(4-methyl-2-pyridinyl)benzamide?
The canonical SMILES for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(-n3c(=O)n(-c4cccc(N(C)C(=O)/C=C/CN(C)C)c4)c4ncnc(N)c43)cc2)c1.
What is the InChIKey of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide?
The InChIKey is IKJJKXLRVISBSS-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H31N9O3/c1-20-14-15-33-25(17-20)36-30(42)21-10-12-22(13-11-21)39-27-28(32)34-19-35-29(27)40(31(39)43)24-8-5-7-23(18-24)38(4)26(41)9-6-16-37(2)3/h5-15,17-19H,16H2,1-4H3,(H2,32,34,35)(H,33,36,42)/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-(4-methyl-2-pyridinyl)benzamide?
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 577.65 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 86764519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).