4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide

C24H22FN7O2 — CID 156571325

IUPAC4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C13CC4CC5C(C#N)C(C1)C453)c(=O)n2C
InChIInChI=1S/C24H22FN7O2/c1-10-3-12(19(27)33)16(25)5-17(10)29-21-28-9-18-20(30-21)32(22(34)31(18)2)23-6-11-4-14-13(8-26)15(7-23)24(11,14)23/h3,5,9,11,13-15H,4,6-7H2,1-2H3,(H2,27,33)(H,28,29,30)
InChIKeyXIZLJMUYVLDDIB-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.31
Rot. Bonds4

About 4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide

4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide (PubChem CID 156571325) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide.

Molecular Properties

Compound Name4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
PubChem CID156571325
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C13CC4CC5C(C#N)C(C1)C453)c(=O)n2C
InChIInChI=1S/C24H22FN7O2/c1-10-3-12(19(27)33)16(25)5-17(10)29-21-28-9-18-20(30-21)32(22(34)31(18)2)23-6-11-4-14-13(8-26)15(7-23)24(11,14)23/h3,5,9,11,13-15H,4,6-7H2,1-2H3,(H2,27,33)(H,28,29,30)
InChIKeyXIZLJMUYVLDDIB-UHFFFAOYSA-N
XLogP2.31
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The IUPAC name of 4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide (CID 156571325) is 4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide.
What is the SMILES notation for 4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The canonical SMILES for 4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide is Cc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C13CC4CC5C(C#N)C(C1)C453)c(=O)n2C.
What is the InChIKey of 4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide?
The InChIKey is XIZLJMUYVLDDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-10-3-12(19(27)33)16(25)5-17(10)29-21-28-9-18-20(30-21)32(22(34)31(18)2)23-6-11-4-14-13(8-26)15(7-23)24(11,14)23/h3,5,9,11,13-15H,4,6-7H2,1-2H3,(H2,27,33)(H,28,29,30).
What are the key properties of 4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide?
4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide has a molecular weight of 459.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(4-cyano-1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide is sourced from PubChem (CID 156571325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).