4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide

C22H24FN7O3 — CID 55817608

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2F)n1
InChIInChI=1S/C22H24FN7O3/c1-13-10-14(2)30(26-13)17-8-7-15(11-16(17)23)25-18(31)6-5-9-29-12-24-20-19(29)21(32)28(4)22(33)27(20)3/h7-8,10-12H,5-6,9H2,1-4H3,(H,25,31)
InChIKeyBDZDVGJCSCHWHX-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.79
Rot. Bonds6

About 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide (PubChem CID 55817608) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide
PubChem CID55817608
Molecular FormulaC22H24FN7O3
Molecular Weight453.48 g/mol
Exact Mass453.19
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2F)n1
InChIInChI=1S/C22H24FN7O3/c1-13-10-14(2)30(26-13)17-8-7-15(11-16(17)23)25-18(31)6-5-9-29-12-24-20-19(29)21(32)28(4)22(33)27(20)3/h7-8,10-12H,5-6,9H2,1-4H3,(H,25,31)
InChIKeyBDZDVGJCSCHWHX-UHFFFAOYSA-N
XLogP1.79
TPSA108.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3,5-dimethylphenyl)-5-methylpyrazol-3-yl]butanamide
CID 55479909
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]butanamide
CID 55342907
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-[(3-fluorophenyl)methoxy]phenyl]butanamide
CID 52702153
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
CID 86765042
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55978201
N-[4-(5-cyclopropyl-3-methylpyrazol-1-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 58254467
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-3-indol-1-ylpropanamide
CID 55950802

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide (CID 55817608) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide is Cc1cc(C)n(-c2ccc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2F)n1.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide?
The InChIKey is BDZDVGJCSCHWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O3/c1-13-10-14(2)30(26-13)17-8-7-15(11-16(17)23)25-18(31)6-5-9-29-12-24-20-19(29)21(32)28(4)22(33)27(20)3/h7-8,10-12H,5-6,9H2,1-4H3,(H,25,31).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide has a molecular weight of 453.48 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]butanamide is sourced from PubChem (CID 55817608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).