4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C30H24F3N9O3 — CID 121403085

IUPAC4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN(C)CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C30H24F3N9O3/c1-40(2)14-4-7-24(43)38-20-5-3-6-22(16-20)42-27-25(26(34)36-17-37-27)41(29(42)45)21-10-8-18(9-11-21)28(44)39-23-15-19(12-13-35-23)30(31,32)33/h3,5-6,8-13,15-17H,14H2,1-2H3,(H,38,43)(H2,34,36,37)(H,35,39,44)
InChIKeyUKDHITKOIBOEAB-UHFFFAOYSA-N
MW615.58 g/mol
LogP3.32
Rot. Bonds6

About 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121403085) has the molecular formula C30H24F3N9O3 and a molecular weight of 615.58 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121403085
Molecular FormulaC30H24F3N9O3
Molecular Weight615.58 g/mol
Exact Mass615.20
IUPAC Name4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN(C)CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C30H24F3N9O3/c1-40(2)14-4-7-24(43)38-20-5-3-6-22(16-20)42-27-25(26(34)36-17-37-27)41(29(42)45)21-10-8-18(9-11-21)28(44)39-23-15-19(12-13-35-23)30(31,32)33/h3,5-6,8-13,15-17H,14H2,1-2H3,(H,38,43)(H2,34,36,37)(H,35,39,44)
InChIKeyUKDHITKOIBOEAB-UHFFFAOYSA-N
XLogP3.32
TPSA153.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.58
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121403085) is 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN(C)CC#CC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1.
What is the InChIKey of 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is UKDHITKOIBOEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N9O3/c1-40(2)14-4-7-24(43)38-20-5-3-6-22(16-20)42-27-25(26(34)36-17-37-27)41(29(42)45)21-10-8-18(9-11-21)28(44)39-23-15-19(12-13-35-23)30(31,32)33/h3,5-6,8-13,15-17H,14H2,1-2H3,(H,38,43)(H2,34,36,37)(H,35,39,44).
What are the key properties of 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 615.58 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121403085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).