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

C31H28F3N9O3 — CID 123259567

IUPAC4-[6-amino-9-[3-[4-(dimethylamino)but-2-enoyl-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/C31H28F3N9O3/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/h4-14,16-18H,15H2,1-3H3,(H2,35,37,38)(H,36,39,45)
InChIKeySUTLJZSOIYAXMK-UHFFFAOYSA-N
MW631.62 g/mol
LogP3.90
Rot. Bonds8

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

4-[6-amino-9-[3-[4-(dimethylamino)but-2-enoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 123259567) has the molecular formula C31H28F3N9O3 and a molecular weight of 631.62 g/mol. Its IUPAC name is 4-[6-amino-9-[3-[4-(dimethylamino)but-2-enoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[3-[4-(dimethylamino)but-2-enoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID123259567
Molecular FormulaC31H28F3N9O3
Molecular Weight631.62 g/mol
Exact Mass631.23
IUPAC Name4-[6-amino-9-[3-[4-(dimethylamino)but-2-enoyl-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/C31H28F3N9O3/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/h4-14,16-18H,15H2,1-3H3,(H2,35,37,38)(H,36,39,45)
InChIKeySUTLJZSOIYAXMK-UHFFFAOYSA-N
XLogP3.90
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.62
LogP ≤ 53.90
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-[4-(dimethylamino)but-2-enoyl-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-enoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 123259567) is 4-[6-amino-9-[3-[4-(dimethylamino)but-2-enoyl-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-enoyl-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-enoyl-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-enoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is SUTLJZSOIYAXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N9O3/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/h4-14,16-18H,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-enoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[6-amino-9-[3-[4-(dimethylamino)but-2-enoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 631.62 g/mol, XLogP of 3.90, 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-[4-(dimethylamino)but-2-enoyl-methylamino]phenyl]-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123259567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).