3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide

C23H18ClFN8O — CID 67247471

IUPAC3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(-c2c(CCNc3ncnc4nc[nH]c34)cc(Cl)c3ccnnc23)c1
InChIInChI=1S/C23H18ClFN8O/c1-26-23(34)14-6-13(7-15(25)8-14)18-12(9-17(24)16-3-5-32-33-19(16)18)2-4-27-21-20-22(29-10-28-20)31-11-30-21/h3,5-11H,2,4H2,1H3,(H,26,34)(H2,27,28,29,30,31)
InChIKeyKRUKCWXUSOZDHN-UHFFFAOYSA-N
MW476.90 g/mol
LogP3.77
Rot. Bonds6

About 3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide

3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide (PubChem CID 67247471) has the molecular formula C23H18ClFN8O and a molecular weight of 476.90 g/mol. Its IUPAC name is 3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide
PubChem CID67247471
Molecular FormulaC23H18ClFN8O
Molecular Weight476.90 g/mol
Exact Mass476.13
IUPAC Name3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(-c2c(CCNc3ncnc4nc[nH]c34)cc(Cl)c3ccnnc23)c1
InChIInChI=1S/C23H18ClFN8O/c1-26-23(34)14-6-13(7-15(25)8-14)18-12(9-17(24)16-3-5-32-33-19(16)18)2-4-27-21-20-22(29-10-28-20)31-11-30-21/h3,5-11H,2,4H2,1H3,(H,26,34)(H2,27,28,29,30,31)
InChIKeyKRUKCWXUSOZDHN-UHFFFAOYSA-N
XLogP3.77
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 53.77
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-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide?
The IUPAC name of 3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide (CID 67247471) is 3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide is CNC(=O)c1cc(F)cc(-c2c(CCNc3ncnc4nc[nH]c34)cc(Cl)c3ccnnc23)c1.
What is the InChIKey of 3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide?
The InChIKey is KRUKCWXUSOZDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN8O/c1-26-23(34)14-6-13(7-15(25)8-14)18-12(9-17(24)16-3-5-32-33-19(16)18)2-4-27-21-20-22(29-10-28-20)31-11-30-21/h3,5-11H,2,4H2,1H3,(H,26,34)(H2,27,28,29,30,31).
What are the key properties of 3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide?
3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide has a molecular weight of 476.90 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-7-[2-(7H-purin-6-ylamino)ethyl]cinnolin-8-yl]-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 67247471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).