3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide

C23H18ClFN8O — CID 53250382

IUPAC3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(-c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3ccnnc23)c1
InChIInChI=1S/C23H18ClFN8O/c1-11(32-22-20-21(28-9-27-20)29-10-30-22)16-8-17(24)15-3-4-31-33-19(15)18(16)12-5-13(23(34)26-2)7-14(25)6-12/h3-11H,1-2H3,(H,26,34)(H2,27,28,29,30,32)
InChIKeyPQFLDHCXUKHMCP-UHFFFAOYSA-N
MW476.90 g/mol
LogP4.29
Rot. Bonds5

About 3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide

3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide (PubChem CID 53250382) has the molecular formula C23H18ClFN8O and a molecular weight of 476.90 g/mol. Its IUPAC name is 3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide
PubChem CID53250382
Molecular FormulaC23H18ClFN8O
Molecular Weight476.90 g/mol
Exact Mass476.13
IUPAC Name3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(-c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3ccnnc23)c1
InChIInChI=1S/C23H18ClFN8O/c1-11(32-22-20-21(28-9-27-20)29-10-30-22)16-8-17(24)15-3-4-31-33-19(15)18(16)12-5-13(23(34)26-2)7-14(25)6-12/h3-11H,1-2H3,(H,26,34)(H2,27,28,29,30,32)
InChIKeyPQFLDHCXUKHMCP-UHFFFAOYSA-N
XLogP4.29
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide?
The IUPAC name of 3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide (CID 53250382) is 3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide is CNC(=O)c1cc(F)cc(-c2c(C(C)Nc3ncnc4nc[nH]c34)cc(Cl)c3ccnnc23)c1.
What is the InChIKey of 3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide?
The InChIKey is PQFLDHCXUKHMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN8O/c1-11(32-22-20-21(28-9-27-20)29-10-30-22)16-8-17(24)15-3-4-31-33-19(15)18(16)12-5-13(23(34)26-2)7-14(25)6-12/h3-11H,1-2H3,(H,26,34)(H2,27,28,29,30,32).
What are the key properties of 3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide?
3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide has a molecular weight of 476.90 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-7-[1-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 53250382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).