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

C31H26F3N9O3 — CID 121403086

IUPAC4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN(C)CC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C31H26F3N9O3/c1-40(2)15-5-8-25(44)41(3)22-6-4-7-23(17-22)43-28-26(27(35)37-18-38-28)42(30(43)46)21-11-9-19(10-12-21)29(45)39-24-16-20(13-14-36-24)31(32,33)34/h4,6-7,9-14,16-18H,15H2,1-3H3,(H2,35,37,38)(H,36,39,45)
InChIKeyBNJFVZGOPYYWLU-UHFFFAOYSA-N
MW629.60 g/mol
LogP3.35
Rot. Bonds6

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

4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121403086) has the molecular formula C31H26F3N9O3 and a molecular weight of 629.60 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121403086
Molecular FormulaC31H26F3N9O3
Molecular Weight629.60 g/mol
Exact Mass629.21
IUPAC Name4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCN(C)CC#CC(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)c1
InChIInChI=1S/C31H26F3N9O3/c1-40(2)15-5-8-25(44)41(3)22-6-4-7-23(17-22)43-28-26(27(35)37-18-38-28)42(30(43)46)21-11-9-19(10-12-21)29(45)39-24-16-20(13-14-36-24)31(32,33)34/h4,6-7,9-14,16-18H,15H2,1-3H3,(H2,35,37,38)(H,36,39,45)
InChIKeyBNJFVZGOPYYWLU-UHFFFAOYSA-N
XLogP3.35
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.60
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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Acalabrutinib
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CID 16063245
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
Nilotinib Hydrochloride Anhydrous
CID 16006490
N-(2-(Dimethylamino)ethyl)-N-methyl-4-(((4-(4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)-7H-pyrrolo(2,3-d)pyrimidin-2-yl)phenyl)carbamoyl)amino)benzamide
CID 44599690
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
2-fluoro-4-(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)-N-methylbenzamide
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4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
7-(2,3-Dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-1-yl)-2,3-dihydro-2,2-dimethyl-1-[(1R)-1-phenylethyl]-4(1H)-quinazolinone
CID 91933875

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121403086) is 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]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-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN(C)CC#CC(=O)N(C)c1cccc(-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-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is BNJFVZGOPYYWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N9O3/c1-40(2)15-5-8-25(44)41(3)22-6-4-7-23(17-22)43-28-26(27(35)37-18-38-28)42(30(43)46)21-11-9-19(10-12-21)29(45)39-24-16-20(13-14-36-24)31(32,33)34/h4,6-7,9-14,16-18H,15H2,1-3H3,(H2,35,37,38)(H,36,39,45).
What are the key properties of 4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[6-amino-9-[3-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 629.60 g/mol, XLogP of 3.35, 6 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-[4-(dimethylamino)but-2-ynoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121403086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).