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

C30H28FN9O3 — CID 86764408

IUPAC4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cncc(F)c4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C30H28FN9O3/c1-37(2)13-5-8-25(41)38(3)23-6-4-7-24(15-23)40-28-26(27(32)34-18-35-28)39(30(40)43)22-11-9-19(10-12-22)29(42)36-21-14-20(31)16-33-17-21/h4-12,14-18H,13H2,1-3H3,(H,36,42)(H2,32,34,35)/b8-5+
InChIKeyKTFAXTUKHDCBLY-VMPITWQZSA-N
MW581.61 g/mol
LogP3.02
Rot. Bonds8

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

4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide (PubChem CID 86764408) has the molecular formula C30H28FN9O3 and a molecular weight of 581.61 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-fluoro-3-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide
PubChem CID86764408
Molecular FormulaC30H28FN9O3
Molecular Weight581.61 g/mol
Exact Mass581.23
IUPAC Name4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cncc(F)c4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C30H28FN9O3/c1-37(2)13-5-8-25(41)38(3)23-6-4-7-24(15-23)40-28-26(27(32)34-18-35-28)39(30(40)43)22-11-9-19(10-12-22)29(42)36-21-14-20(31)16-33-17-21/h4-12,14-18H,13H2,1-3H3,(H,36,42)(H2,32,34,35)/b8-5+
InChIKeyKTFAXTUKHDCBLY-VMPITWQZSA-N
XLogP3.02
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 53.02
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-(5-fluoro-3-pyridinyl)benzamide?
The IUPAC name of 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide (CID 86764408) is 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-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-(5-fluoro-3-pyridinyl)benzamide?
The canonical SMILES for 4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide is CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cncc(F)c4)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-(5-fluoro-3-pyridinyl)benzamide?
The InChIKey is KTFAXTUKHDCBLY-VMPITWQZSA-N. The full InChI is InChI=1S/C30H28FN9O3/c1-37(2)13-5-8-25(41)38(3)23-6-4-7-24(15-23)40-28-26(27(32)34-18-35-28)39(30(40)43)22-11-9-19(10-12-22)29(42)36-21-14-20(31)16-33-17-21/h4-12,14-18H,13H2,1-3H3,(H,36,42)(H2,32,34,35)/b8-5+.
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-fluoro-3-pyridinyl)benzamide?
4-[6-amino-9-[3-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]phenyl]-8-oxopurin-7-yl]-N-(5-fluoro-3-pyridinyl)benzamide has a molecular weight of 581.61 g/mol, XLogP of 3.02, 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-(5-fluoro-3-pyridinyl)benzamide is sourced from PubChem (CID 86764408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).